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ASINEX-ZINC00265963

 MMsINC code: MMs00103016
Type: Neutral
Formula: C9H6ClNO4
SMILES:   Clc1cc2OC(=O)N(c2cc1)CC(O)=O
InChI:   InChI=1/C9H6ClNO4/c10-5-1-2-6-7(3-5)15-9(14)11(6)4-8(12)13/h1-3H,4H2,(H,12,13)

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Potential Energy
Epot(MMFF94)=36.3755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.603 g/mol  logS: -2.7865  SlogP: 1.7434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0779736  Sterimol/B1: 2.49678  Sterimol/B2: 2.69637  Sterimol/B3: 3.49757
  Sterimol/B4: 6.03215  Sterimol/L: 12.5331 
 
 Surface and Volume Properties
  Accessible surface: 383.3  Positive charged surface: 173.971  Negative charged surface: 209.329  Volume: 179.375
  Hydrophobic surface: 218.613  Hydrophilic surface: 164.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00103017
ASINEX-ZINC00265963