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PUBCHEM-ZINC05862765

 MMsINC code: MMs03422578
Type: Neutral
Formula: C15H14NO3P
SMILES:   P(Oc1ccc(cc1)C#N)(OCC)(=O)c1ccccc1
InChI:   InChI=1/C15H14NO3P/c1-2-18-20(17,15-6-4-3-5-7-15)19-14-10-8-13(12-16)9-11-14/h3-11H,2H2,1H3/t20-/m1/s1

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Potential Energy
Epot(MMFF94)=54.1642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.255 g/mol  logS: -3.81546  SlogP: 2.42198  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.231875  Sterimol/B1: 2.26224  Sterimol/B2: 3.2112  Sterimol/B3: 4.80334
  Sterimol/B4: 9.77074  Sterimol/L: 12.1081 
 
 Surface and Volume Properties
  Accessible surface: 504.459  Positive charged surface: 274.405  Negative charged surface: 230.055  Volume: 270.625
  Hydrophobic surface: 359.877  Hydrophilic surface: 144.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.