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PUBCHEM-ZINC02043416

 MMsINC code: MMs02864051
Type: Neutral
Formula: C7H8NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(O)(=O)C
InChI:   InChI=1/C7H8NO5P/c1-14(11,12)13-7-4-2-6(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)=30.5555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.117 g/mol  logS: -1.75851  SlogP: 0.7186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0593775  Sterimol/B1: 2.53993  Sterimol/B2: 3.36833  Sterimol/B3: 3.45897
  Sterimol/B4: 3.84412  Sterimol/L: 12.7184 
 
 Surface and Volume Properties
  Accessible surface: 384.706  Positive charged surface: 175.06  Negative charged surface: 209.645  Volume: 169.75
  Hydrophobic surface: 199.798  Hydrophilic surface: 184.908
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.