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PUBCHEM-ZINC06563995

 MMsINC code: MMs03798066
Type: Neutral
Formula: C13H20ClN2O3P
SMILES:   Cl\C(\P(OC(C)C)(OC(C)C)=O)=C\Nc1ncccc1
InChI:   InChI=1/C13H20ClN2O3P/c1-10(2)18-20(17,19-11(3)4)12(14)9-16-13-7-5-6-8-15-13/h5-11H,1-4H3,(H,15,16)/b12-9+

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Potential Energy
Epot(MMFF94)=47.5872 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.741 g/mol  logS: -2.7235  SlogP: 3.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0897296  Sterimol/B1: 2.66755  Sterimol/B2: 2.90051  Sterimol/B3: 4.96236
  Sterimol/B4: 7.74221  Sterimol/L: 15.5674 
 
 Surface and Volume Properties
  Accessible surface: 564.219  Positive charged surface: 318.628  Negative charged surface: 245.591  Volume: 292.5
  Hydrophobic surface: 422.869  Hydrophilic surface: 141.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.