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PUBCHEM-ZINC05442502

 MMsINC code: MMs03270169
Type: Neutral
Formula: C12H18NO4P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(=O)(C(C)C)C(C)C
InChI:   InChI=1/C12H18NO4P/c1-9(2)18(16,10(3)4)17-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.5978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 271.253 g/mol  logS: -3.15797  SlogP: 2.9983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147479  Sterimol/B1: 2.17482  Sterimol/B2: 3.97247  Sterimol/B3: 4.44112
  Sterimol/B4: 5.32535  Sterimol/L: 13.973 
 
 Surface and Volume Properties
  Accessible surface: 460.62  Positive charged surface: 242.855  Negative charged surface: 217.765  Volume: 250
  Hydrophobic surface: 287.31  Hydrophilic surface: 173.31
 
 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.