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NCID-ZINC01719904

 MMsINC code: MMs02344935
Type: Neutral
Formula: C12H18NO6P
SMILES:   P(Oc1ccc([N+](=O)[O-])cc1)(OC(C)C)(OC(C)C)=O
InChI:   InChI=1/C12H18NO6P/c1-9(2)17-20(16,18-10(3)4)19-12-7-5-11(6-8-12)13(14)15/h5-10H,1-4H3

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Potential Energy
Epot(MMFF94)=48.3607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.251 g/mol  logS: -3.66709  SlogP: 2.8615  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.091617  Sterimol/B1: 2.53862  Sterimol/B2: 4.08639  Sterimol/B3: 4.42167
  Sterimol/B4: 5.34466  Sterimol/L: 14.9237 
 
 Surface and Volume Properties
  Accessible surface: 521.854  Positive charged surface: 274.993  Negative charged surface: 246.861  Volume: 269.625
  Hydrophobic surface: 319.801  Hydrophilic surface: 202.053
 
 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.