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IBS-ZINC02310602

 MMsINC code: MMs01829370
Type: Neutral
Formula: C13H16NO3P
SMILES:   P(OCC)(=O)(C(C(=O)CC)C#N)c1ccccc1
InChI:   InChI=1/C13H16NO3P/c1-3-12(15)13(10-14)18(16,17-4-2)11-8-6-5-7-9-11/h5-9,13H,3-4H2,1-2H3/t13-,18-/m1/s1

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Potential Energy
Epot(MMFF94)=15.7247 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.249 g/mol  logS: -2.42574  SlogP: 1.42758  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132752  Sterimol/B1: 3.22964  Sterimol/B2: 3.2618  Sterimol/B3: 3.87775
  Sterimol/B4: 8.56854  Sterimol/L: 12.9396 
 
 Surface and Volume Properties
  Accessible surface: 496.474  Positive charged surface: 289.83  Negative charged surface: 206.644  Volume: 255.125
  Hydrophobic surface: 360.928  Hydrophilic surface: 135.546
 
 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.