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MDPI-ZINC03846087

 MMsINC code: MMs02179543
Type: Neutral
Formula: C12H22O2
SMILES:   OC1(CC(CCC1C)C(C)C)C(=O)C
InChI:   InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)12(14,7-11)10(4)13/h8-9,11,14H,5-7H2,1-4H3/t9-,11-,12-/m1/s1

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Potential Energy
Epot(MMFF94)=64.689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 198.306 g/mol  logS: -2.94528  SlogP: 2.3987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196112  Sterimol/B1: 3.13798  Sterimol/B2: 3.30548  Sterimol/B3: 3.67405
  Sterimol/B4: 5.71433  Sterimol/L: 11.1971 
 
 Surface and Volume Properties
  Accessible surface: 406.761  Positive charged surface: 289.815  Negative charged surface: 116.946  Volume: 217.5
  Hydrophobic surface: 304.258  Hydrophilic surface: 102.503
 
 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.