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NCID-ZINC05663796

 MMsINC code: MMs02484622
Type: Neutral
Formula: C25H38O8
SMILES:   O1CC12C1OC3C=C(C)C(OC4OCCCC4)CC3(CO)C2(C)C(O)C1OC1OCCCC1
InChI:   InChI=1/C25H38O8/c1-15-11-17-24(13-26,12-16(15)31-18-7-3-5-9-28-18)23(2)21(27)20(22(32-17)25(23)14-30-25)33-19-8-4-6-10-29-19/h11,16-22,26-27H,3-10,12-14H2,1-2H3/t16-,17-,18+,19+,20-,21+,22-,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 466.571 g/mol  logS: -2.85995  SlogP: 2.0559  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889811  Sterimol/B1: 2.23147  Sterimol/B2: 2.93632  Sterimol/B3: 5.77256
  Sterimol/B4: 9.09339  Sterimol/L: 19.5315 
 
 Surface and Volume Properties
  Accessible surface: 706.253  Positive charged surface: 551.676  Negative charged surface: 154.577  Volume: 437.875
  Hydrophobic surface: 596.062  Hydrophilic surface: 110.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.