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PUBCHEM-ZINC03760071

 MMsINC code: MMs03073082
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1c(cccc1Cl)C(N1CC(CCC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-18-11-4-3-8-15(18)20(16-9-5-10-17(22)19(16)23)24-12-6-7-14(13-24)21(25)26/h3-5,8-11,14,20H,2,6-7,12-13H2,1H3,(H,25,26)/t14-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.3965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.325 g/mol  logS: -5.1751  SlogP: 5.3736  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.492842  Sterimol/B1: 2.45528  Sterimol/B2: 5.72931  Sterimol/B3: 6.05005
  Sterimol/B4: 8.59527  Sterimol/L: 15.0733 
 
 Surface and Volume Properties
  Accessible surface: 599.552  Positive charged surface: 330.907  Negative charged surface: 268.645  Volume: 373.5
  Hydrophobic surface: 489.132  Hydrophilic surface: 110.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.