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PUBCHEM-ZINC03640517

MMsINC code: MMs03031069

Type: Neutral
Formula: C9H12NO6P
SMILES:   P(OCc1ccc([N+](=O)[O-])cc1)(OC)(OC)=O
InChI:   InChI=1/C9H12NO6P/c1-14-17(13,15-2)16-7-8-3-5-9(6-4-8)10(11)12/h3-6H,7H2,1-2H3

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=24.3894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.17 g/mol  logS: -2.42407  SlogP: 1.7085  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0733751  Sterimol/B1: 2.45134  Sterimol/B2: 2.51363  Sterimol/B3: 4.5416
  Sterimol/B4: 5.64113  Sterimol/L: 14.4998 
 
 Surface and Volume Properties
  Accessible surface: 465.816  Positive charged surface: 261.851  Negative charged surface: 203.966  Volume: 218.375
  Hydrophobic surface: 317.694  Hydrophilic surface: 148.122
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.