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ASINEX-ZINC00001195

 MMsINC code: MMs00059231
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1cccc(Nc2ncccc2C(O)=O)c1C
InChI:   InChI=1/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=70.2342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.696 g/mol  logS: -2.92248  SlogP: 3.48522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0222821  Sterimol/B1: 2.32429  Sterimol/B2: 2.42392  Sterimol/B3: 2.85826
  Sterimol/B4: 7.09612  Sterimol/L: 13.0156 
 
 Surface and Volume Properties
  Accessible surface: 453.594  Positive charged surface: 250.767  Negative charged surface: 202.828  Volume: 230.875
  Hydrophobic surface: 355.593  Hydrophilic surface: 98.001
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs00059232
ASINEX-ZINC00001195