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PUBCHEM-ZINC05166397

 MMsINC code: MMs03218899
Type: Neutral
Formula: C26H40O3
SMILES:   O(C(=O)C)C1CC2C(C3CC=C(CC13C)C=O)(CCC1C(CCCC12C)(C)C)C
InChI:   InChI=1/C26H40O3/c1-17(28)29-22-14-21-24(4)12-7-11-23(2,3)19(24)10-13-25(21,5)20-9-8-18(16-27)15-26(20,22)6/h8,16,19-22H,7,9-15H2,1-6H3/t19-,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)=162.593 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.603 g/mol  logS: -8.18075  SlogP: 6.1123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.138506  Sterimol/B1: 2.3508  Sterimol/B2: 3.7658  Sterimol/B3: 3.94286
  Sterimol/B4: 9.75869  Sterimol/L: 15.3502 
 
 Surface and Volume Properties
  Accessible surface: 621.965  Positive charged surface: 423.403  Negative charged surface: 198.563  Volume: 416.125
  Hydrophobic surface: 446.155  Hydrophilic surface: 175.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.