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MDPI-ZINC04626220

 MMsINC code: MMs02187537
Type: Neutral
Formula: C12H18O2
SMILES:   O=C1C2(CCC(C2(C)C)C1C(=O)C)C
InChI:   InChI=1/C12H18O2/c1-7(13)9-8-5-6-12(4,10(9)14)11(8,2)3/h8-9H,5-6H2,1-4H3/t8-,9-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=70.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.274 g/mol  logS: -2.29854  SlogP: 2.2168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.426181  Sterimol/B1: 4.07455  Sterimol/B2: 4.07835  Sterimol/B3: 4.09306
  Sterimol/B4: 4.36993  Sterimol/L: 10.1218 
 
 Surface and Volume Properties
  Accessible surface: 376.61  Positive charged surface: 247.604  Negative charged surface: 129.006  Volume: 203.125
  Hydrophobic surface: 282.708  Hydrophilic surface: 93.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.