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PUBCHEM-ZINC02388308

 MMsINC code: MMs02886772
Type: Ionized
Formula: C13H6Cl2NO5-
SMILES:   Clc1cc(Cl)ccc1Oc1cc(C(=O)[O-])c([N+](=O)[O-])cc1
InChI:   InChI=1/C13H7Cl2NO5/c14-7-1-4-12(10(15)5-7)21-8-2-3-11(16(19)20)9(6-8)13(17)18/h1-6H,(H,17,18)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.099 g/mol  logS: -5.65625  SlogP: 3.0574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.125944  Sterimol/B1: 2.52995  Sterimol/B2: 3.94302  Sterimol/B3: 4.81535
  Sterimol/B4: 6.79742  Sterimol/L: 14.7101 
 
 Surface and Volume Properties
  Accessible surface: 499.96  Positive charged surface: 138.418  Negative charged surface: 361.542  Volume: 248.75
  Hydrophobic surface: 343.378  Hydrophilic surface: 156.582
 
 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:


MMs02886771
PUBCHEM-ZINC02388308