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PUBCHEM-ZINC05964163

 MMsINC code: MMs03464518
Type: Neutral
Formula: C20H34O
SMILES:   OCCC(\C=C\CC(\C=C\C=1C(CCCC=1C)(C)C)C)C
InChI:   InChI=1/C20H34O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,9,11-12,16-17,21H,7-8,10,13-15H2,1-5H3/b9-6+,12-11+/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.6392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.491 g/mol  logS: -6.60458  SlogP: 5.6701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0489885  Sterimol/B1: 2.53962  Sterimol/B2: 3.29606  Sterimol/B3: 4.07948
  Sterimol/B4: 6.45717  Sterimol/L: 18.6931 
 
 Surface and Volume Properties
  Accessible surface: 608.579  Positive charged surface: 456.647  Negative charged surface: 151.931  Volume: 340
  Hydrophobic surface: 471.121  Hydrophilic surface: 137.458
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.