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ENAMINE-ZINC03099475

 MMsINC code: MMs01290287
Type: Neutral
Formula: C12H14NO3P
SMILES:   P(OCC)(=O)(C(C(=O)C)C#N)c1ccccc1
InChI:   InChI=1/C12H14NO3P/c1-3-16-17(15,12(9-13)10(2)14)11-7-5-4-6-8-11/h4-8,12H,3H2,1-2H3/t12-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=19.8552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.222 g/mol  logS: -2.22397  SlogP: 1.03748  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139365  Sterimol/B1: 2.24885  Sterimol/B2: 3.61117  Sterimol/B3: 3.84172
  Sterimol/B4: 8.54104  Sterimol/L: 12.606 
 
 Surface and Volume Properties
  Accessible surface: 470.127  Positive charged surface: 257.571  Negative charged surface: 212.556  Volume: 238.5
  Hydrophobic surface: 346.09  Hydrophilic surface: 124.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.