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NCID-ZINC02564197

 MMsINC code: MMs02380313
Type: Neutral
Formula: C8H14O
SMILES:   O=C1C(CCC1C)(C)C
InChI:   InChI=1/C8H14O/c1-6-4-5-8(2,3)7(6)9/h6H,4-5H2,1-3H3/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.1932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 126.199 g/mol  logS: -0.84342  SlogP: 2.0116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.349743  Sterimol/B1: 2.74224  Sterimol/B2: 3.34282  Sterimol/B3: 3.90518
  Sterimol/B4: 4.51817  Sterimol/L: 8.97247 
 
 Surface and Volume Properties
  Accessible surface: 316.161  Positive charged surface: 210.19  Negative charged surface: 105.971  Volume: 145.25
  Hydrophobic surface: 226.301  Hydrophilic surface: 89.86
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.