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CHEMBLOCK-ZINC00112247

 MMsINC code: MMs00499685
Type: Ionized
Formula: C8H5ClNO5-
SMILES:   Clc1cc([N+](=O)[O-])c(OCC(=O)[O-])cc1
InChI:   InChI=1/C8H6ClNO5/c9-5-1-2-7(15-4-8(11)12)6(3-5)10(13)14/h1-3H,4H2,(H,11,12)/p-1

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Potential Energy
Epot(MMFF94)=57.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 230.583 g/mol  logS: -3.21607  SlogP: 0.3769  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0560586  Sterimol/B1: 2.53028  Sterimol/B2: 2.93724  Sterimol/B3: 2.98804
  Sterimol/B4: 6.43897  Sterimol/L: 12.5199 
 
 Surface and Volume Properties
  Accessible surface: 392.844  Positive charged surface: 120.347  Negative charged surface: 272.497  Volume: 175.75
  Hydrophobic surface: 208.656  Hydrophilic surface: 184.188
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  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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Parent related molecule:


MMs00499684
CHEMBLOCK-ZINC00112247