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CHEMBRIDGE-ZINC00566656

 MMsINC code: MMs00632372
Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1cc(NC(=O)COc2ccc(cc2)CC)c(OC)cc1
InChI:   InChI=1/C17H18ClNO3/c1-3-12-4-7-14(8-5-12)22-11-17(20)19-15-10-13(18)6-9-16(15)21-2/h4-10H,3,11H2,1-2H3,(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.8154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -5.2055  SlogP: 3.92847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0202677  Sterimol/B1: 2.35257  Sterimol/B2: 3.81322  Sterimol/B3: 4.30735
  Sterimol/B4: 6.87504  Sterimol/L: 18.2071 
 
 Surface and Volume Properties
  Accessible surface: 593.939  Positive charged surface: 358.455  Negative charged surface: 235.484  Volume: 302.5
  Hydrophobic surface: 512.479  Hydrophilic surface: 81.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.