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CHEMBLOCK-ZINC00244108

 MMsINC code: MMs00503421
Type: Neutral
Formula: C13H9ClN2O4
SMILES:   Clc1ccc(NC(Oc2ccc([N+](=O)[O-])cc2)=O)cc1
InChI:   InChI=1/C13H9ClN2O4/c14-9-1-3-10(4-2-9)15-13(17)20-12-7-5-11(6-8-12)16(18)19/h1-8H,(H,15,17)

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Potential Energy
Epot(MMFF94)=78.079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.678 g/mol  logS: -4.92064  SlogP: 3.8591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0424407  Sterimol/B1: 2.76785  Sterimol/B2: 3.1319  Sterimol/B3: 3.31505
  Sterimol/B4: 5.28817  Sterimol/L: 16.6927 
 
 Surface and Volume Properties
  Accessible surface: 498.745  Positive charged surface: 198.979  Negative charged surface: 299.766  Volume: 244.75
  Hydrophobic surface: 361.865  Hydrophilic surface: 136.88
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.