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PUBCHEM-ZINC05848842

 MMsINC code: MMs03415485
Type: Neutral
Formula: C7H15N2O2P
SMILES:   P(OCC)(=O)(N(CC)CC)C#N
InChI:   InChI=1/C7H15N2O2P/c1-4-9(5-2)12(10,7-8)11-6-3/h4-6H2,1-3H3/t12-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.0544 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.183 g/mol  logS: -0.54465  SlogP: 0.968684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110482  Sterimol/B1: 2.51552  Sterimol/B2: 4.19212  Sterimol/B3: 4.65748
  Sterimol/B4: 5.49356  Sterimol/L: 12.1482 
 
 Surface and Volume Properties
  Accessible surface: 411.614  Positive charged surface: 266.785  Negative charged surface: 144.83  Volume: 187.625
  Hydrophobic surface: 248.466  Hydrophilic surface: 163.148
 
 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.