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CHEMBRIDGE-ZINC00470503

 MMsINC code: MMs00626656
Type: Neutral
Formula: C18H22ClNO2
SMILES:   Clc1cc(ccc1OC)C(=O)NC1C2CC3CC1CC(C2)C3
InChI:   InChI=1/C18H22ClNO2/c1-22-16-3-2-12(9-15(16)19)18(21)20-17-13-5-10-4-11(7-13)8-14(17)6-10/h2-3,9-11,13-14,17H,4-8H2,1H3,(H,20,21)/t10-,11+,13-,14+,17-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.832 g/mol  logS: -5.01672  SlogP: 3.9031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.070866  Sterimol/B1: 3.82401  Sterimol/B2: 4.04606  Sterimol/B3: 4.06052
  Sterimol/B4: 5.07699  Sterimol/L: 16.4637 
 
 Surface and Volume Properties
  Accessible surface: 546.728  Positive charged surface: 367.376  Negative charged surface: 179.352  Volume: 300.25
  Hydrophobic surface: 510.899  Hydrophilic surface: 35.829
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.