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CHEMBLOCK-ZINC03011994

 MMsINC code: MMs00534941
Type: Neutral
Formula: C12H18NO5P
SMILES:   P(OCC)(OCC)(=O)C(C[N+](=O)[O-])c1ccccc1
InChI:   InChI=1/C12H18NO5P/c1-3-17-19(16,18-4-2)12(10-13(14)15)11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=29.7295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.252 g/mol  logS: -2.79441  SlogP: 2.2958  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.142406  Sterimol/B1: 3.47118  Sterimol/B2: 4.02915  Sterimol/B3: 4.11278
  Sterimol/B4: 7.36845  Sterimol/L: 13.5153 
 
 Surface and Volume Properties
  Accessible surface: 517.662  Positive charged surface: 309.456  Negative charged surface: 208.206  Volume: 261.75
  Hydrophobic surface: 373.975  Hydrophilic surface: 143.687
 
 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.