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PUBCHEM-ZINC05373336

 MMsINC code: MMs03250163
Type: Neutral
Formula: C10H20O
SMILES:   OC\C=C(/CCCC(C)C)\C
InChI:   InChI=1/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.2879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -3.12113  SlogP: 2.7513  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825342  Sterimol/B1: 3.26261  Sterimol/B2: 3.30537  Sterimol/B3: 3.69192
  Sterimol/B4: 4.18345  Sterimol/L: 12.8599 
 
 Surface and Volume Properties
  Accessible surface: 412.287  Positive charged surface: 307.264  Negative charged surface: 105.024  Volume: 190.375
  Hydrophobic surface: 294.722  Hydrophilic surface: 117.565
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.