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PUBCHEM-ZINC05766268

 MMsINC code: MMs03379501
Type: Neutral
Formula: C25H34O2
SMILES:   O=C(C(C(=O)C)=C\C=C(\C=C/C=C(\C=C\C=1C(CCCC=1C)(C)C)/C)/C)C
InChI:   InChI=1/C25H34O2/c1-18(13-15-23(21(4)26)22(5)27)10-8-11-19(2)14-16-24-20(3)12-9-17-25(24,6)7/h8,10-11,13-16H,9,12,17H2,1-7H3/b10-8-,16-14+,18-13-,19-11+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.29 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.545 g/mol  logS: -9.42132  SlogP: 6.6224  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124026  Sterimol/B1: 3.09823  Sterimol/B2: 3.40737  Sterimol/B3: 6.05041
  Sterimol/B4: 7.51531  Sterimol/L: 17.6876 
 
 Surface and Volume Properties
  Accessible surface: 702.674  Positive charged surface: 446.929  Negative charged surface: 255.744  Volume: 406.875
  Hydrophobic surface: 598.683  Hydrophilic surface: 103.991
 
 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.