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IBS-ZINC02113561

 MMsINC code: MMs01788175
Type: Neutral
Formula: C27H44O
SMILES:   O=C1CCC2(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CCC2=C1)C
InChI:   InChI=1/C27H44O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h17-19,22-25H,6-16H2,1-5H3/t19-,22+,23+,24-,25+,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.648 g/mol  logS: -11.1843  SlogP: 7.5969  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.10153  Sterimol/B1: 2.95782  Sterimol/B2: 3.07397  Sterimol/B3: 5.16673
  Sterimol/B4: 8.2499  Sterimol/L: 17.5241 
 
 Surface and Volume Properties
  Accessible surface: 658.277  Positive charged surface: 471.615  Negative charged surface: 186.662  Volume: 426.5
  Hydrophobic surface: 524.611  Hydrophilic surface: 133.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.