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ACROSORGANICS-ZINC01689765

 MMsINC code: MMs00011019
Type: Ionized
Formula: C7H3ClNO4-
SMILES:   Clc1cc(C(=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C7H4ClNO4/c8-4-1-2-6(9(12)13)5(3-4)7(10)11/h1-3H,(H,10,11)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.557 g/mol  logS: -3.13925  SlogP: 0.6117  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.049472  Sterimol/B1: 2.65744  Sterimol/B2: 2.98982  Sterimol/B3: 3.11897
  Sterimol/B4: 5.58069  Sterimol/L: 10.0637 
 
 Surface and Volume Properties
  Accessible surface: 338.135  Positive charged surface: 81.9148  Negative charged surface: 256.221  Volume: 149.25
  Hydrophobic surface: 181.552  Hydrophilic surface: 156.583
 
 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:


MMs00011018
ACROSORGANICS-ZINC01689765