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PUBCHEM-ZINC05157587

 MMsINC code: MMs03214016
Type: Neutral
Formula: C9H7NO3
SMILES:   O=C(C=C)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C9H7NO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h2-6H,1H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.3259 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.159 g/mol  logS: -2.97625  SlogP: 1.9635  Reactive groups: 1
 
 Topological Properties
  Globularity: 9.30145e-07  Sterimol/B1: 2.09753  Sterimol/B2: 2.10211  Sterimol/B3: 3.45675
  Sterimol/B4: 4.16894  Sterimol/L: 12.6833 
 
 Surface and Volume Properties
  Accessible surface: 358.9  Positive charged surface: 136.659  Negative charged surface: 222.241  Volume: 160
  Hydrophobic surface: 202.571  Hydrophilic surface: 156.329
 
 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.