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ENAMINE-ZINC03177897

 MMsINC code: MMs01296470
Type: Neutral
Formula: C11H16NO6P
SMILES:   P(OCC)(OCC)(=O)C(O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C11H16NO6P/c1-3-17-19(16,18-4-2)11(13)9-7-5-6-8-10(9)12(14)15/h5-8,11,13H,3-4H2,1-2H3/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=96.2902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.224 g/mol  logS: -2.50212  SlogP: 1.8771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809277  Sterimol/B1: 2.21035  Sterimol/B2: 2.59886  Sterimol/B3: 4.52916
  Sterimol/B4: 8.09193  Sterimol/L: 13.6418 
 
 Surface and Volume Properties
  Accessible surface: 493.827  Positive charged surface: 276.516  Negative charged surface: 217.311  Volume: 248.125
  Hydrophobic surface: 312.887  Hydrophilic surface: 180.94
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.