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PUBCHEM-ZINC02004351

 MMsINC code: MMs02845170
Type: Neutral
Formula: C12H18NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OCCC)(OCCC)=O
InChI:   InChI=1/C12H18NO6P/c1-3-9-17-20(16,18-10-4-2)19-12-7-5-11(6-8-12)13(14)15/h5-8H,3-4,9-10H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.251 g/mol  logS: -3.41621  SlogP: 2.8647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0451894  Sterimol/B1: 2.36749  Sterimol/B2: 2.82081  Sterimol/B3: 3.14693
  Sterimol/B4: 8.87935  Sterimol/L: 16.312 
 
 Surface and Volume Properties
  Accessible surface: 539.979  Positive charged surface: 302.686  Negative charged surface: 237.293  Volume: 270.75
  Hydrophobic surface: 362.154  Hydrophilic surface: 177.825
 
 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.