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PUBCHEM-ZINC05440984

 MMsINC code: MMs03269794
Type: Neutral
Formula: C10H20O
SMILES:   OC(CCCC(C)C)(C=C)C
InChI:   InChI=1/C10H20O/c1-5-10(4,11)8-6-7-9(2)3/h5,9,11H,1,6-8H2,2-4H3/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=26.1463 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 156.269 g/mol  logS: -2.8013  SlogP: 2.7497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0907333  Sterimol/B1: 2.54616  Sterimol/B2: 3.03011  Sterimol/B3: 3.40203
  Sterimol/B4: 4.65719  Sterimol/L: 13.1274 
 
 Surface and Volume Properties
  Accessible surface: 398.715  Positive charged surface: 279.787  Negative charged surface: 118.928  Volume: 189.75
  Hydrophobic surface: 270.034  Hydrophilic surface: 128.681
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.