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PUBCHEM-ZINC02539679

 MMsINC code: MMs02896485
Type: Neutral
Formula: C7H12O
SMILES:   O=C1CC(C)C(C1)C
InChI:   InChI=1/C7H12O/c1-5-3-7(8)4-6(5)2/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=19.1575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 112.172 g/mol  logS: -1.26855  SlogP: 1.6215  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.283481  Sterimol/B1: 2.35386  Sterimol/B2: 2.57956  Sterimol/B3: 3.38756
  Sterimol/B4: 6.21416  Sterimol/L: 8.19879 
 
 Surface and Volume Properties
  Accessible surface: 298.496  Positive charged surface: 200.972  Negative charged surface: 97.524  Volume: 127.625
  Hydrophobic surface: 206.947  Hydrophilic surface: 91.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.