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ASINEX-ZINC01329556

 MMsINC code: MMs00236703
Type: Neutral
Formula: C13H11ClN2O2
SMILES:   Clc1cc(Nc2ncccc2C(O)=O)ccc1C
InChI:   InChI=1/C13H11ClN2O2/c1-8-4-5-9(7-11(8)14)16-12-10(13(17)18)3-2-6-15-12/h2-7H,1H3,(H,15,16)(H,17,18)

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Potential Energy
Epot(MMFF94)=70.2368 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: 0.0131057  Sterimol/B1: 2.29988  Sterimol/B2: 2.75171  Sterimol/B3: 4.53183
  Sterimol/B4: 4.58413  Sterimol/L: 13.3282 
 
 Surface and Volume Properties
  Accessible surface: 460.613  Positive charged surface: 254.272  Negative charged surface: 206.341  Volume: 231.25
  Hydrophobic surface: 353.734  Hydrophilic surface: 106.879
 
 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


MMs00236704
ASINEX-ZINC01329556