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IBS-ZINC00547949

MMsINC code: MMs01753202

Type: Neutral
Formula: C12H14FO3P
SMILES:   P(OC)(=O)(C(O)(CF)c1ccccc1)C#CC
InChI:   InChI=1/C12H14FO3P/c1-3-9-17(15,16-2)12(14,10-13)11-7-5-4-6-8-11/h4-8,14H,10H2,1-2H3/t12-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.8472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.213 g/mol  logS: -2.29339  SlogP: 1.94781  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.32415  Sterimol/B1: 3.71125  Sterimol/B2: 4.99813  Sterimol/B3: 5.11866
  Sterimol/B4: 5.46979  Sterimol/L: 11.659 
 
 Surface and Volume Properties
  Accessible surface: 450.818  Positive charged surface: 264.787  Negative charged surface: 186.03  Volume: 233.625
  Hydrophobic surface: 353.468  Hydrophilic surface: 97.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.