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IBS-ZINC02310603

 MMsINC code: MMs01829371
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-/m0/s1

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Potential Energy
Epot(MMFF94)=11.6964 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: 0.133353  Sterimol/B1: 3.61529  Sterimol/B2: 3.90725  Sterimol/B3: 5.07554
  Sterimol/B4: 6.75132  Sterimol/L: 14.0526 
 
 Surface and Volume Properties
  Accessible surface: 505.761  Positive charged surface: 296.293  Negative charged surface: 209.468  Volume: 257.5
  Hydrophobic surface: 363.666  Hydrophilic surface: 142.095
 
 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.