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PUBCHEM-ZINC01420785

 MMsINC code: MMs02804455
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C1Cc2cc([N+](=O)[O-])ccc2C1
InChI:   InChI=1/C9H7NO3/c11-9-4-6-1-2-8(10(12)13)3-7(6)5-9/h1-3H,4-5H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.3292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.72536  SlogP: 1.26244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295722  Sterimol/B1: 2.37645  Sterimol/B2: 2.37966  Sterimol/B3: 2.97791
  Sterimol/B4: 4.82703  Sterimol/L: 11.8277 
 
 Surface and Volume Properties
  Accessible surface: 349.503  Positive charged surface: 173.216  Negative charged surface: 176.287  Volume: 152.5
  Hydrophobic surface: 214.433  Hydrophilic surface: 135.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.