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IBS-ZINC04079182

 MMsINC code: MMs01878594
Type: Neutral
Formula: C25H49O4P
SMILES:   P(OC1CC(CCC1C(C)C)C)(OC1CC(CCC1C(C)C)C)(=O)C(O)C(C)(C)C
InChI:   InChI=1/C25H49O4P/c1-16(2)20-12-10-18(5)14-22(20)28-30(27,24(26)25(7,8)9)29-23-15-19(6)11-13-21(23)17(3)4/h16-24,26H,10-15H2,1-9H3/t18-,19+,20-,21-,22-,23-,24+,30-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.637 g/mol  logS: -6.65923  SlogP: 6.4286  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.382849  Sterimol/B1: 3.69628  Sterimol/B2: 4.34911  Sterimol/B3: 6.76114
  Sterimol/B4: 7.72491  Sterimol/L: 14.0198 
 
 Surface and Volume Properties
  Accessible surface: 672.647  Positive charged surface: 502.692  Negative charged surface: 169.955  Volume: 470.75
  Hydrophobic surface: 526.247  Hydrophilic surface: 146.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.