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PUBCHEM-ZINC06070675

MMsINC code: MMs03523519

Type: Neutral
Formula: C22H23O4P
SMILES:   P(Oc1c(cccc1C)C)(Oc1cc(ccc1C)C)(Oc1ccccc1)=O
InChI:   InChI=1/C22H23O4P/c1-16-13-14-17(2)21(15-16)25-27(23,24-20-11-6-5-7-12-20)26-22-18(3)9-8-10-19(22)4/h5-15H,1-4H3/t27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=108.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.396 g/mol  logS: -5.92751  SlogP: 5.49498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202578  Sterimol/B1: 2.23195  Sterimol/B2: 4.77086  Sterimol/B3: 4.89702
  Sterimol/B4: 7.66325  Sterimol/L: 14.3425 
 
 Surface and Volume Properties
  Accessible surface: 586.312  Positive charged surface: 357.223  Negative charged surface: 229.088  Volume: 366.25
  Hydrophobic surface: 567.619  Hydrophilic surface: 18.693
 
 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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.