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NCID-ZINC04972977

 MMsINC code: MMs02421846
Type: Neutral
Formula: C23H29Cl2NO3
SMILES:   ClCCN(C(C=1C(=O)CC(CC=1O)c1ccc(O)cc1)C1CCC=CC1)CCCl
InChI:   InChI=1/C23H29Cl2NO3/c24-10-12-26(13-11-25)23(17-4-2-1-3-5-17)22-20(28)14-18(15-21(22)29)16-6-8-19(27)9-7-16/h1-2,6-9,17-18,23,27-28H,3-5,10-15H2/t17-,18+,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.395 g/mol  logS: -3.80454  SlogP: 5.1553  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0870396  Sterimol/B1: 3.80093  Sterimol/B2: 4.40805  Sterimol/B3: 4.45258
  Sterimol/B4: 8.01481  Sterimol/L: 18.1153 
 
 Surface and Volume Properties
  Accessible surface: 669.236  Positive charged surface: 370.867  Negative charged surface: 298.369  Volume: 407.125
  Hydrophobic surface: 399.45  Hydrophilic surface: 269.786
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02421851
NCID-ZINC04972977


MMs02421848
NCID-ZINC04972977


MMs02421850
NCID-ZINC04972977


MMs02421849
NCID-ZINC04972977


MMs02421847
NCID-ZINC04972977