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PUBCHEM-ZINC05766276

 MMsINC code: MMs03379504
Type: Neutral
Formula: C28H38O2
SMILES:   O=C1CCCCCC(=O)C1=C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C28H38O2/c1-21(16-18-24-26(29)14-7-6-8-15-27(24)30)11-9-12-22(2)17-19-25-23(3)13-10-20-28(25,4)5/h9,11-12,16-19H,6-8,10,13-15,20H2,1-5H3/b11-9-,19-17+,21-16-,22-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.61 g/mol  logS: -10.238  SlogP: 7.5467  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105398  Sterimol/B1: 3.12355  Sterimol/B2: 3.87946  Sterimol/B3: 6.31226
  Sterimol/B4: 6.68046  Sterimol/L: 18.7632 
 
 Surface and Volume Properties
  Accessible surface: 744.721  Positive charged surface: 499.202  Negative charged surface: 245.519  Volume: 445
  Hydrophobic surface: 653.398  Hydrophilic surface: 91.323
 
 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.