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NCID-ZINC04416162

 MMsINC code: MMs02386032
Type: Neutral
Formula: C36H59O3P
SMILES:   P(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)(Oc1ccc(cc1)C(CC(C)(C)C)(C)C)O
CC(CCCC)CC
InChI:   InChI=1/C36H59O3P/c1-13-15-16-28(14-2)25-37-40(38-31-21-17-29(18-22-31)35(9,10)26-33(3,4)5)39-32-23-19-30(20-24-32)36(11,12)27-34(6,7)8/h17-24,28H,13-16,25-27H2,1-12H3/t28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=566.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 570.839 g/mol  logS: -14.3721  SlogP: 12.0319  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755179  Sterimol/B1: 1.969  Sterimol/B2: 2.98141  Sterimol/B3: 7.05934
  Sterimol/B4: 13.2403  Sterimol/L: 23.0093 
 
 Surface and Volume Properties
  Accessible surface: 960.955  Positive charged surface: 650.948  Negative charged surface: 310.007  Volume: 617
  Hydrophobic surface: 767.5  Hydrophilic surface: 193.455
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.