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PUBCHEM-ZINC05766270

 MMsINC code: MMs03379502
Type: Neutral
Formula: C28H38O2
SMILES:   O=C1CC(CC(=O)C1=C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)
(C)C
InChI:   InChI=1/C28H38O2/c1-20(13-15-23-25(29)18-27(4,5)19-26(23)30)10-8-11-21(2)14-16-24-22(3)12-9-17-28(24,6)7/h8,10-11,13-16H,9,12,17-19H2,1-7H3/b10-8-,16-14+,20-13-,21-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.61 g/mol  logS: -10.5515  SlogP: 7.4026  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.087829  Sterimol/B1: 2.85647  Sterimol/B2: 3.76598  Sterimol/B3: 6.29631
  Sterimol/B4: 6.34436  Sterimol/L: 19.5316 
 
 Surface and Volume Properties
  Accessible surface: 743.387  Positive charged surface: 492.461  Negative charged surface: 250.926  Volume: 442.625
  Hydrophobic surface: 610.805  Hydrophilic surface: 132.582
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.