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PUBCHEM-ZINC05859739

 MMsINC code: MMs03421545
Type: Neutral
Formula: C11H14NO4P
SMILES:   P(Oc1ccc(cc1)C#N)(OCC)(OCC)=O
InChI:   InChI=1/C11H14NO4P/c1-3-14-17(13,15-4-2)16-11-7-5-10(9-12)6-8-11/h5-8H,3-4H2,1-2H3

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Potential Energy
Epot(MMFF94)=22.0809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.21 g/mol  logS: -2.57337  SlogP: 2.04798  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0524614  Sterimol/B1: 2.31845  Sterimol/B2: 2.61441  Sterimol/B3: 3.38252
  Sterimol/B4: 7.60126  Sterimol/L: 15.6436 
 
 Surface and Volume Properties
  Accessible surface: 485.848  Positive charged surface: 286.052  Negative charged surface: 199.795  Volume: 233.75
  Hydrophobic surface: 305.712  Hydrophilic surface: 180.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.