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COMGENEX-ZINC06766461

 MMsINC code: MMs01201931
Type: Neutral
Formula: C17H13Cl2NO2
SMILES:   Clc1cc(ccc1Cl)C(CC(O)=O)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H13Cl2NO2/c18-14-6-5-10(7-15(14)19)12(8-17(21)22)13-9-20-16-4-2-1-3-11(13)16/h1-7,9,12,20H,8H2,(H,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.202 g/mol  logS: -4.69861  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.244819  Sterimol/B1: 2.9088  Sterimol/B2: 4.74123  Sterimol/B3: 5.25782
  Sterimol/B4: 5.79344  Sterimol/L: 14.0981 
 
 Surface and Volume Properties
  Accessible surface: 538.051  Positive charged surface: 236.396  Negative charged surface: 296.939  Volume: 289.125
  Hydrophobic surface: 411.565  Hydrophilic surface: 126.486
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01201932
COMGENEX-ZINC06766461