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NCID-ZINC04692354

 MMsINC code: MMs02393936
Type: Neutral
Formula: C12H22O
SMILES:   O=C1CCC(CC1C(C)C)C(C)C
InChI:   InChI=1/C12H22O/c1-8(2)10-5-6-12(13)11(7-10)9(3)4/h8-11H,5-7H2,1-4H3/t10-,11-/m0/s1

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Potential Energy
Epot(MMFF94)=38.7904 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.307 g/mol  logS: -3.5312  SlogP: 3.2838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.18393  Sterimol/B1: 2.45488  Sterimol/B2: 4.29492  Sterimol/B3: 4.43629
  Sterimol/B4: 4.5698  Sterimol/L: 11.2541 
 
 Surface and Volume Properties
  Accessible surface: 395.655  Positive charged surface: 272.61  Negative charged surface: 123.045  Volume: 210.875
  Hydrophobic surface: 288.007  Hydrophilic surface: 107.648
 
 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.