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PUBCHEM-ZINC05761016

 MMsINC code: MMs03374247
Type: Neutral
Formula: C17H21O5P
SMILES:   P(Oc1ccc(OC)cc1)(Oc1ccc(OC)cc1)(=O)C(C)C
InChI:   InChI=1/C17H21O5P/c1-13(2)23(18,21-16-9-5-14(19-3)6-10-16)22-17-11-7-15(20-4)8-12-17/h5-13H,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.43 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.324 g/mol  logS: -3.77072  SlogP: 3.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112973  Sterimol/B1: 2.38011  Sterimol/B2: 2.38445  Sterimol/B3: 5.773
  Sterimol/B4: 9.48824  Sterimol/L: 15.3587 
 
 Surface and Volume Properties
  Accessible surface: 591.1  Positive charged surface: 412.203  Negative charged surface: 178.897  Volume: 318
  Hydrophobic surface: 515.484  Hydrophilic surface: 75.616
 
 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.