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PUBCHEM-ZINC06155864

 MMsINC code: MMs03567772
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1cc(C(N2CCC(CC2)C(O)=O)c2cc(Cl)ccc2)c(OCC)cc1
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-19-7-6-17(23)13-18(19)20(15-4-3-5-16(22)12-15)24-10-8-14(9-11-24)21(25)26/h3-7,12-14,20H,2,8-11H2,1H3,(H,25,26)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.2958 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: 0.232669  Sterimol/B1: 2.34499  Sterimol/B2: 4.56865  Sterimol/B3: 7.06311
  Sterimol/B4: 8.13647  Sterimol/L: 15.5159 
 
 Surface and Volume Properties
  Accessible surface: 644.846  Positive charged surface: 349.617  Negative charged surface: 295.229  Volume: 373.875
  Hydrophobic surface: 532.086  Hydrophilic surface: 112.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.