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IBS-ZINC02121402

 MMsINC code: MMs01790299
Type: Neutral
Formula: C26H40O3
SMILES:   O(C(=O)C)C1CC2=CCC3C4CC(CC)C(C(=O)CC)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H40O3/c1-6-17-14-22-20-9-8-18-15-19(29-16(3)27)10-12-25(18,4)21(20)11-13-26(22,5)24(17)23(28)7-2/h8,17,19-22,24H,6-7,9-15H2,1-5H3/t17-,19+,20+,21+,22+,24-,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -7.01854  SlogP: 6.1123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0855476  Sterimol/B1: 2.09686  Sterimol/B2: 2.95444  Sterimol/B3: 4.87169
  Sterimol/B4: 9.07026  Sterimol/L: 18.6818 
 
 Surface and Volume Properties
  Accessible surface: 661.597  Positive charged surface: 465.658  Negative charged surface: 195.939  Volume: 421.25
  Hydrophobic surface: 525.889  Hydrophilic surface: 135.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.