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SIAL-ZINC04829015

 MMsINC code: MMs03926245
Type: Neutral
Formula: C8H7NO3
SMILES:   Oc1cc(ccc1)\C=C/[N+](=O)[O-]
InChI:   InChI=1/C8H7NO3/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6,10H/b5-4-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 165.148 g/mol  logS: -2.02977  SlogP: 1.6396  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.108148  Sterimol/B1: 2.24024  Sterimol/B2: 2.55332  Sterimol/B3: 3.62443
  Sterimol/B4: 5.29837  Sterimol/L: 10.3107 
 
 Surface and Volume Properties
  Accessible surface: 331.899  Positive charged surface: 180.168  Negative charged surface: 151.73  Volume: 146.875
  Hydrophobic surface: 212.974  Hydrophilic surface: 118.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.