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PUBCHEM-ZINC05651644

 MMsINC code: MMs03337841
Type: Neutral
Formula: C8H16O2
SMILES:   O1C(C)C(O)CC1(CC)C
InChI:   InChI=1/C8H16O2/c1-4-8(3)5-7(9)6(2)10-8/h6-7,9H,4-5H2,1-3H3/t6-,7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=38.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.214 g/mol  logS: -1.06465  SlogP: 1.3248  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.260522  Sterimol/B1: 2.84893  Sterimol/B2: 3.3223  Sterimol/B3: 3.48825
  Sterimol/B4: 4.85304  Sterimol/L: 10.1173 
 
 Surface and Volume Properties
  Accessible surface: 342.123  Positive charged surface: 254.207  Negative charged surface: 87.9158  Volume: 158.375
  Hydrophobic surface: 241.724  Hydrophilic surface: 100.399
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.