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PUBCHEM-ZINC06091827

 MMsINC code: MMs03537891
Type: Neutral
Formula: C8H5NO5
SMILES:   Oc1ccc(cc1[N+](=O)[O-])C(=O)C=O
InChI:   InChI=1/C8H5NO5/c10-4-8(12)5-1-2-7(11)6(3-5)9(13)14/h1-4,11H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.9534 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 195.13 g/mol  logS: -2.15062  SlogP: 0.682  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00559732  Sterimol/B1: 2.14821  Sterimol/B2: 2.14853  Sterimol/B3: 3.1101
  Sterimol/B4: 5.53675  Sterimol/L: 11.8976 
 
 Surface and Volume Properties
  Accessible surface: 346.279  Positive charged surface: 146.452  Negative charged surface: 199.827  Volume: 155
  Hydrophobic surface: 120.883  Hydrophilic surface: 225.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.