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PUBCHEM-ZINC02006902

 MMsINC code: MMs02846845
Type: Neutral
Formula: C10H20O
SMILES:   OC/C(=C/CC(C)C)/C(C)C
InChI:   InChI=1/C10H20O/c1-8(2)5-6-10(7-11)9(3)4/h6,8-9,11H,5,7H2,1-4H3/b10-6-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.5158 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.80768  SlogP: 2.6072  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144066  Sterimol/B1: 3.41009  Sterimol/B2: 3.43841  Sterimol/B3: 3.73789
  Sterimol/B4: 5.12752  Sterimol/L: 10.763 
 
 Surface and Volume Properties
  Accessible surface: 398.709  Positive charged surface: 293.415  Negative charged surface: 105.294  Volume: 190.5
  Hydrophobic surface: 254.475  Hydrophilic surface: 144.234
 
 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.