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PUBCHEM-ZINC06933745

 MMsINC code: MMs03906902
Type: Neutral
Formula: C21H23Cl2NO3
SMILES:   Clc1cc(ccc1Cl)C(N1CC(CCC1)C(O)=O)c1ccccc1OCC
InChI:   InChI=1/C21H23Cl2NO3/c1-2-27-19-8-4-3-7-16(19)20(14-9-10-17(22)18(23)12-14)24-11-5-6-15(13-24)21(25)26/h3-4,7-10,12,15,20H,2,5-6,11,13H2,1H3,(H,25,26)/t15-,20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.5845 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: 0.23569  Sterimol/B1: 2.37584  Sterimol/B2: 5.74662  Sterimol/B3: 6.68616
  Sterimol/B4: 8.06488  Sterimol/L: 14.9516 
 
 Surface and Volume Properties
  Accessible surface: 630.406  Positive charged surface: 350.794  Negative charged surface: 279.613  Volume: 373.875
  Hydrophobic surface: 519.173  Hydrophilic surface: 111.233
 
 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.