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NCID-ZINC01681048

 MMsINC code: MMs02315030
Type: Neutral
Formula: C12H16NO3P
SMILES:   P(OCC)(OCC)(=O)Cc1ccc(cc1)C#N
InChI:   InChI=1/C12H16NO3P/c1-3-15-17(14,16-4-2)10-12-7-5-11(9-13)6-8-12/h5-8H,3-4,10H2,1-2H3

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Potential Energy
Epot(MMFF94)=35.0362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.238 g/mol  logS: -2.38463  SlogP: 2.52058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868851  Sterimol/B1: 2.56308  Sterimol/B2: 3.33857  Sterimol/B3: 3.47322
  Sterimol/B4: 7.04815  Sterimol/L: 15.6865 
 
 Surface and Volume Properties
  Accessible surface: 500.098  Positive charged surface: 314.277  Negative charged surface: 185.821  Volume: 244.125
  Hydrophobic surface: 344.941  Hydrophilic surface: 155.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.