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PUBCHEM-ZINC03613266

 MMsINC code: MMs03022328
Type: Neutral
Formula: C12H14NO4P
SMILES:   P1(Oc2ccc([N+](=O)[O-])cc2)(=O)CC(C)=C(C1)C
InChI:   InChI=1/C12H14NO4P/c1-9-7-18(16,8-10(9)2)17-12-5-3-11(4-6-12)13(14)15/h3-6H,7-8H2,1-2H3

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Potential Energy
Epot(MMFF94)=79.6301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.221 g/mol  logS: -2.53769  SlogP: 2.5315  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487397  Sterimol/B1: 2.33142  Sterimol/B2: 3.32782  Sterimol/B3: 3.34759
  Sterimol/B4: 5.97786  Sterimol/L: 14.8195 
 
 Surface and Volume Properties
  Accessible surface: 467.416  Positive charged surface: 236.582  Negative charged surface: 230.834  Volume: 237.125
  Hydrophobic surface: 342.108  Hydrophilic surface: 125.308
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.