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CHEMBRIDGE-ZINC00119734

 MMsINC code: MMs00589321
Type: Neutral
Formula: C17H18ClNO3
SMILES:   Clc1cc(NC(=O)C(Oc2ccc(OC)cc2)C)ccc1C
InChI:   InChI=1/C17H18ClNO3/c1-11-4-5-13(10-16(11)18)19-17(20)12(2)22-15-8-6-14(21-3)7-9-15/h4-10,12H,1-3H3,(H,19,20)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.1014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.788 g/mol  logS: -4.70404  SlogP: 4.06302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250906  Sterimol/B1: 2.79474  Sterimol/B2: 2.95688  Sterimol/B3: 3.66283
  Sterimol/B4: 5.64728  Sterimol/L: 19.2585 
 
 Surface and Volume Properties
  Accessible surface: 583.332  Positive charged surface: 338.425  Negative charged surface: 244.907  Volume: 300.125
  Hydrophobic surface: 508.28  Hydrophilic surface: 75.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.