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NCID-ZINC01755584

 MMsINC code: MMs02364414
Type: Neutral
Formula: C7H14NO4P
SMILES:   P(OC(C#N)C)(OCC)(OCC)=O
InChI:   InChI=1/C7H14NO4P/c1-4-10-13(9,11-5-2)12-7(3)6-8/h7H,4-5H2,1-3H3/t7-/m0/s1

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Potential Energy
Epot(MMFF94)=-13.5718 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.166 g/mol  logS: -1.22494  SlogP: 1.02598  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109429  Sterimol/B1: 2.20529  Sterimol/B2: 3.34264  Sterimol/B3: 3.81064
  Sterimol/B4: 7.53593  Sterimol/L: 12.0499 
 
 Surface and Volume Properties
  Accessible surface: 436.475  Positive charged surface: 271.899  Negative charged surface: 164.575  Volume: 191.5
  Hydrophobic surface: 248.655  Hydrophilic surface: 187.82
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.