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ENAMINE-ZINC00444957

 MMsINC code: MMs01230707
Type: Neutral
Formula: C13H16NO2P
SMILES:   P(OCC)(=O)(C1(CCC1)C#N)c1ccccc1
InChI:   InChI=1/C13H16NO2P/c1-2-16-17(15,12-7-4-3-5-8-12)13(11-14)9-6-10-13/h3-5,7-8H,2,6,9-10H2,1H3/t17-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.9729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 249.25 g/mol  logS: -2.63941  SlogP: 2.00258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.226591  Sterimol/B1: 2.44685  Sterimol/B2: 3.68706  Sterimol/B3: 4.17736
  Sterimol/B4: 9.44899  Sterimol/L: 12.0307 
 
 Surface and Volume Properties
  Accessible surface: 468.256  Positive charged surface: 184.141  Negative charged surface: 158.796  Volume: 245
  Hydrophobic surface: 370.872  Hydrophilic surface: 97.384
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.