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MDPI-ZINC03845473

 MMsINC code: MMs02178802
Type: Neutral
Formula: C13H22O
SMILES:   O=C1C2(CCC(C2(C)C)C1CCC)C
InChI:   InChI=1/C13H22O/c1-5-6-9-10-7-8-13(4,11(9)14)12(10,2)3/h9-10H,5-8H2,1-4H3/t9-,10+,13-/m0/s1

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Potential Energy
Epot(MMFF94)=70.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.318 g/mol  logS: -3.31748  SlogP: 3.4279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252904  Sterimol/B1: 3.61675  Sterimol/B2: 3.89781  Sterimol/B3: 4.11834
  Sterimol/B4: 4.38258  Sterimol/L: 11.9735 
 
 Surface and Volume Properties
  Accessible surface: 405.47  Positive charged surface: 286.658  Negative charged surface: 118.812  Volume: 218.625
  Hydrophobic surface: 310.933  Hydrophilic surface: 94.537
 
 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.