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NCID-ZINC04692366

 MMsINC code: MMs02393945
Type: Neutral
Formula: C13H24O
SMILES:   O=C1CC(CC(C(C)C)C1C)C(C)C
InChI:   InChI=1/C13H24O/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11/h8-12H,6-7H2,1-5H3/t10-,11+,12+/m1/s1

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Potential Energy
Epot(MMFF94)=49.7602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.04642  SlogP: 3.5298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137799  Sterimol/B1: 2.08536  Sterimol/B2: 2.97871  Sterimol/B3: 4.48876
  Sterimol/B4: 6.06158  Sterimol/L: 12.2125 
 
 Surface and Volume Properties
  Accessible surface: 420.144  Positive charged surface: 285.476  Negative charged surface: 134.668  Volume: 228.5
  Hydrophobic surface: 287.936  Hydrophilic surface: 132.208
 
 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.