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MDPI-ZINC03846349

 MMsINC code: MMs02179824
Type: Neutral
Formula: C13H22O2
SMILES:   O(CC1C2CCC(C1)(C)C2(C)C)C(=O)C
InChI:   InChI=1/C13H22O2/c1-9(14)15-8-10-7-13(4)6-5-11(10)12(13,2)3/h10-11H,5-8H2,1-4H3/t10-,11-,13+/m0/s1

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Potential Energy
Epot(MMFF94)=94.1016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 210.317 g/mol  logS: -4.13928  SlogP: 3.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223172  Sterimol/B1: 3.8786  Sterimol/B2: 4.07179  Sterimol/B3: 4.09034
  Sterimol/B4: 4.341  Sterimol/L: 12.6893 
 
 Surface and Volume Properties
  Accessible surface: 435.156  Positive charged surface: 303.323  Negative charged surface: 131.833  Volume: 226.125
  Hydrophobic surface: 344.231  Hydrophilic surface: 90.925
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.