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NCID-ZINC05081624

 MMsINC code: MMs02437762
Type: Neutral
Formula: C28H46O
SMILES:   O=C1CCC2(C3C(CCC2=C1)C1(CCC(C(CCCC(C)C)C)C1(CC3)C)C)C
InChI:   InChI=1/C28H46O/c1-19(2)8-7-9-20(3)23-13-16-28(6)25-11-10-21-18-22(29)12-15-26(21,4)24(25)14-17-27(23,28)5/h18-20,23-25H,7-17H2,1-6H3/t20-,23-,24+,25-,26+,27+,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.675 g/mol  logS: -11.6995  SlogP: 7.987  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0884111  Sterimol/B1: 3.84914  Sterimol/B2: 4.13997  Sterimol/B3: 4.56108
  Sterimol/B4: 4.748  Sterimol/L: 20.3764 
 
 Surface and Volume Properties
  Accessible surface: 666.952  Positive charged surface: 471.356  Negative charged surface: 195.595  Volume: 443.375
  Hydrophobic surface: 521.39  Hydrophilic surface: 145.562
 
 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.