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PUBCHEM-ZINC05606907

 MMsINC code: MMs03323211
Type: Neutral
Formula: C7H8NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC)(O)=O
InChI:   InChI=1/C7H8NO6P/c1-13-15(11,12)14-7-4-2-6(3-5-7)8(9)10/h2-5H,1H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.6356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 233.116 g/mol  logS: -2.01307  SlogP: 0.6502  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374791  Sterimol/B1: 2.524  Sterimol/B2: 3.18634  Sterimol/B3: 3.39995
  Sterimol/B4: 3.84236  Sterimol/L: 13.8229 
 
 Surface and Volume Properties
  Accessible surface: 397.746  Positive charged surface: 197.656  Negative charged surface: 200.09  Volume: 178
  Hydrophobic surface: 226.967  Hydrophilic surface: 170.779
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.