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PUBCHEM-ZINC02558009

 MMsINC code: MMs02900685
Type: Neutral
Formula: C10H18O
SMILES:   OC(C(C=C(C)C)C=C)(C)C
InChI:   InChI=1/C10H18O/c1-6-9(7-8(2)3)10(4,5)11/h6-7,9,11H,1H2,2-5H3/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=53.5633 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.07906  SlogP: 2.5257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.345891  Sterimol/B1: 2.02357  Sterimol/B2: 4.42187  Sterimol/B3: 4.66523
  Sterimol/B4: 4.93418  Sterimol/L: 9.83544 
 
 Surface and Volume Properties
  Accessible surface: 376.982  Positive charged surface: 244.472  Negative charged surface: 132.51  Volume: 184.375
  Hydrophobic surface: 261.348  Hydrophilic surface: 115.634
 
 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.