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PUBCHEM-ZINC05442478

 MMsINC code: MMs03270154
Type: Neutral
Formula: C12H18NO5P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)(=O)C(C)C
InChI:   InChI=1/C12H18NO5P/c1-9(2)17-19(16,10(3)4)18-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=50.1558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -3.41253  SlogP: 2.9299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13067  Sterimol/B1: 2.34602  Sterimol/B2: 2.80785  Sterimol/B3: 4.20938
  Sterimol/B4: 6.97158  Sterimol/L: 13.9665 
 
 Surface and Volume Properties
  Accessible surface: 492.49  Positive charged surface: 269.739  Negative charged surface: 222.75  Volume: 260.875
  Hydrophobic surface: 313.537  Hydrophilic surface: 178.953
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.