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IBS-ZINC04836991

 MMsINC code: MMs01900102
Type: Neutral
Formula: C26H40O2
SMILES:   O(C(=O)c1ccc(cc1)C1CC(C)C(CC1)CCC)C1CCC(CC1)CCC
InChI:   InChI=1/C26H40O2/c1-4-6-20-8-16-25(17-9-20)28-26(27)23-13-11-22(12-14-23)24-15-10-21(7-5-2)19(3)18-24/h11-14,19-21,24-25H,4-10,15-18H2,1-3H3/t19-,20-,21-,24+,25+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.841 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.604 g/mol  logS: -9.79227  SlogP: 7.5222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569755  Sterimol/B1: 2.81514  Sterimol/B2: 2.83615  Sterimol/B3: 5.07227
  Sterimol/B4: 9.4536  Sterimol/L: 17.8309 
 
 Surface and Volume Properties
  Accessible surface: 721.263  Positive charged surface: 525.213  Negative charged surface: 196.05  Volume: 428
  Hydrophobic surface: 627.106  Hydrophilic surface: 94.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.