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PUBCHEM-ZINC05157947

 MMsINC code: MMs03214286
Type: Neutral
Formula: C8H7NO3
SMILES:   O(C=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C8H7NO3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h2-6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.39694  SlogP: 2.1171  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.000426838  Sterimol/B1: 2.097  Sterimol/B2: 2.21623  Sterimol/B3: 3.64127
  Sterimol/B4: 4.02811  Sterimol/L: 12.4645 
 
 Surface and Volume Properties
  Accessible surface: 345.035  Positive charged surface: 137.3  Negative charged surface: 207.735  Volume: 148.625
  Hydrophobic surface: 221.171  Hydrophilic surface: 123.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.