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ENAMINE-ZINC05577446

 MMsINC code: MMs01624795
Type: Neutral
Formula: C20H25Cl2NO2
SMILES:   Clc1cc(Cl)ccc1OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H25Cl2NO2/c1-12(20-8-13-4-14(9-20)6-15(5-13)10-20)23-19(24)11-25-18-3-2-16(21)7-17(18)22/h2-3,7,12-15H,4-6,8-11H2,1H3,(H,23,24)/t12-,13-,14+,15-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.8307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.331 g/mol  logS: -7.12134  SlogP: 5.0933  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0710519  Sterimol/B1: 2.13404  Sterimol/B2: 2.53994  Sterimol/B3: 5.06437
  Sterimol/B4: 6.73755  Sterimol/L: 18.2275 
 
 Surface and Volume Properties
  Accessible surface: 616.51  Positive charged surface: 354.26  Negative charged surface: 262.249  Volume: 348.5
  Hydrophobic surface: 560.636  Hydrophilic surface: 55.874
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.