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CHEMBRIDGE-ZINC04651356

 MMsINC code: MMs00774373
Type: Neutral
Formula: C20H25Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NCCC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25Cl2NO2/c21-16-1-2-18(17(22)8-16)25-12-19(24)23-4-3-20-9-13-5-14(10-20)7-15(6-13)11-20/h1-2,8,13-15H,3-7,9-12H2,(H,23,24)/t13-,14+,15-,20+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.8767 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.331 g/mol  logS: -7.93625  SlogP: 5.0949  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0417376  Sterimol/B1: 2.52711  Sterimol/B2: 3.62396  Sterimol/B3: 3.62582
  Sterimol/B4: 6.39426  Sterimol/L: 20.042 
 
 Surface and Volume Properties
  Accessible surface: 624.112  Positive charged surface: 374.181  Negative charged surface: 249.931  Volume: 348.75
  Hydrophobic surface: 570.038  Hydrophilic surface: 54.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.