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NCID-ZINC04721053

MMsINC code: MMs02396881

Type: Neutral
Formula: C26H44O
SMILES:   O=C1CC2(C(C1)CCC1C3CCC(C(CCCC(C)C)C)C3(CCC12)C)C
InChI:   InChI=1/C26H44O/c1-17(2)7-6-8-18(3)22-11-12-23-21-10-9-19-15-20(27)16-26(19,5)24(21)13-14-25(22,23)4/h17-19,21-24H,6-16H2,1-5H3/t18-,19+,21+,22-,23+,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=144.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.637 g/mol  logS: -10.7516  SlogP: 7.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530704  Sterimol/B1: 3.12363  Sterimol/B2: 4.02095  Sterimol/B3: 4.35025
  Sterimol/B4: 4.95505  Sterimol/L: 20.0076 
 
 Surface and Volume Properties
  Accessible surface: 648.573  Positive charged surface: 476.224  Negative charged surface: 172.349  Volume: 418.25
  Hydrophobic surface: 520.056  Hydrophilic surface: 128.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.