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IBS-ZINC04079180

 MMsINC code: MMs01878593
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+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=192.44 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: 0.365789  Sterimol/B1: 3.26122  Sterimol/B2: 4.5204  Sterimol/B3: 5.78583
  Sterimol/B4: 8.07181  Sterimol/L: 13.163 
 
 Surface and Volume Properties
  Accessible surface: 647.288  Positive charged surface: 492.445  Negative charged surface: 154.844  Volume: 461.125
  Hydrophobic surface: 517.236  Hydrophilic surface: 130.052
 
 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.