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NCID-ZINC05029453

 MMsINC code: MMs02430144
Type: Neutral
Formula: C28H48O
SMILES:   O=C1CCC2(C3C(C4C(CC3)C(CC4)C(CCCC(C)C)C)CCC2(CC1)C)C
InChI:   InChI=1/C28H48O/c1-19(2)7-6-8-20(3)22-9-10-24-23(22)11-12-26-25(24)15-17-27(4)16-13-21(29)14-18-28(26,27)5/h19-20,22-26H,6-18H2,1-5H3/t20-,22-,23-,24-,25-,26-,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -11.7821  SlogP: 8.0669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0830569  Sterimol/B1: 3.39372  Sterimol/B2: 4.46086  Sterimol/B3: 4.7711
  Sterimol/B4: 5.35939  Sterimol/L: 20.3306 
 
 Surface and Volume Properties
  Accessible surface: 677.828  Positive charged surface: 507.294  Negative charged surface: 170.534  Volume: 446
  Hydrophobic surface: 559.875  Hydrophilic surface: 117.953
 
 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.