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PUBCHEM-ZINC05964150

 MMsINC code: MMs03464498
Type: Neutral
Formula: C20H32O
SMILES:   OCCC(\C=C\C=C(/C=C/C=1C(CCCC=1C)(C)C)\C)C
InChI:   InChI=1/C20H32O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-12,17,21H,7,10,13-15H2,1-5H3/b9-6+,12-11+,16-8+/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4467 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.475 g/mol  logS: -7.16174  SlogP: 5.5902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0569137  Sterimol/B1: 2.44146  Sterimol/B2: 3.14332  Sterimol/B3: 4.37524
  Sterimol/B4: 6.59931  Sterimol/L: 18.6538 
 
 Surface and Volume Properties
  Accessible surface: 612.089  Positive charged surface: 439.568  Negative charged surface: 172.521  Volume: 336.25
  Hydrophobic surface: 497.458  Hydrophilic surface: 114.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.