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PUBCHEM-ZINC05456980

 MMsINC code: MMs03275101
Type: Neutral
Formula: C22H32O2
SMILES:   O(C(=O)C)C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C
InChI:   InChI=1/C22H32O2/c1-17(9-7-10-18(2)14-16-24-20(4)23)12-13-21-19(3)11-8-15-22(21,5)6/h7,9-10,12-14H,8,11,15-16H2,1-6H3/b10-7-,13-12+,17-9+,18-14-

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Potential Energy
Epot(MMFF94)=92.0565 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.496 g/mol  logS: -8.01712  SlogP: 6.0811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15076  Sterimol/B1: 2.97752  Sterimol/B2: 3.22009  Sterimol/B3: 5.87835
  Sterimol/B4: 8.28539  Sterimol/L: 15.4307 
 
 Surface and Volume Properties
  Accessible surface: 662.251  Positive charged surface: 451.893  Negative charged surface: 210.358  Volume: 368.625
  Hydrophobic surface: 563.71  Hydrophilic surface: 98.541
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.