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PUBCHEM-ZINC05232213

 MMsINC code: MMs03226431
Type: Neutral
Formula: C28H48O
SMILES:   OC1CC=2C(C3C(C4CCC(C(CCCC(C)C)C)C4(CC3)C)CC=2C)(CC1)C
InChI:   InChI=1/C28H48O/c1-18(2)8-7-9-19(3)23-10-11-24-22-16-20(4)26-17-21(29)12-14-28(26,6)25(22)13-15-27(23,24)5/h18-19,21-25,29H,7-17H2,1-6H3/t19-,21-,22-,23+,24+,25+,27-,28+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=177.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.691 g/mol  logS: -10.6673  SlogP: 7.7788  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0667115  Sterimol/B1: 2.69318  Sterimol/B2: 3.58049  Sterimol/B3: 4.85357
  Sterimol/B4: 7.16879  Sterimol/L: 20.1549 
 
 Surface and Volume Properties
  Accessible surface: 692.533  Positive charged surface: 515.481  Negative charged surface: 177.052  Volume: 448.875
  Hydrophobic surface: 552.397  Hydrophilic surface: 140.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.