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PUBCHEM-ZINC02146812

 MMsINC code: MMs02876727
Type: Neutral
Formula: C14H17O3P
SMILES:   P(OCC)(OCC)(=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C14H17O3P/c1-3-16-18(15,17-4-2)14-11-7-9-12-8-5-6-10-13(12)14/h5-11H,3-4H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.261 g/mol  logS: -3.96754  SlogP: 2.661  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160437  Sterimol/B1: 2.14749  Sterimol/B2: 2.40274  Sterimol/B3: 5.17081
  Sterimol/B4: 7.44296  Sterimol/L: 13.2841 
 
 Surface and Volume Properties
  Accessible surface: 495.869  Positive charged surface: 304.055  Negative charged surface: 183.211  Volume: 254.625
  Hydrophobic surface: 424.25  Hydrophilic surface: 71.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.