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NCID-ZINC01621363

 MMsINC code: MMs02269310
Type: Neutral
Formula: C8H7NO5
SMILES:   O(C)c1ccc([N+](=O)[O-])c(C=O)c1O
InChI:   InChI=1/C8H7NO5/c1-14-7-3-2-6(9(12)13)5(4-10)8(7)11/h2-4,11H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5878 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 197.146 g/mol  logS: -1.86965  SlogP: 1.1215  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0232773  Sterimol/B1: 2.32629  Sterimol/B2: 2.50129  Sterimol/B3: 4.24013
  Sterimol/B4: 4.43773  Sterimol/L: 11.3708 
 
 Surface and Volume Properties
  Accessible surface: 350.575  Positive charged surface: 202.282  Negative charged surface: 148.293  Volume: 160
  Hydrophobic surface: 175.708  Hydrophilic surface: 174.867
 
 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.