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PUBCHEM-ZINC04657370

 MMsINC code: MMs03148276
Type: Neutral
Formula: C20H24Cl3NO2
SMILES:   Clc1cc(Cl)c(Cl)cc1OCC(=O)NC(C)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C20H24Cl3NO2/c1-11(20-7-12-2-13(8-20)4-14(3-12)9-20)24-19(25)10-26-18-6-16(22)15(21)5-17(18)23/h5-6,11-14H,2-4,7-10H2,1H3,(H,24,25)/t11-,12-,13+,14-,20-/m0/s1

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Potential Energy
Epot(MMFF94)=91.0394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.776 g/mol  logS: -7.85563  SlogP: 5.7467  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.071661  Sterimol/B1: 2.15264  Sterimol/B2: 2.42914  Sterimol/B3: 5.12641
  Sterimol/B4: 7.56786  Sterimol/L: 18.2328 
 
 Surface and Volume Properties
  Accessible surface: 633.528  Positive charged surface: 335.708  Negative charged surface: 297.82  Volume: 364.125
  Hydrophobic surface: 576.943  Hydrophilic surface: 56.585
 
 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.