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PUBCHEM-ZINC06030824

 MMsINC code: MMs03503332
Type: Neutral
Formula: C13H24O
SMILES:   O=C(CCC1C(CCCC1C)(C)C)C
InChI:   InChI=1/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h10,12H,5-9H2,1-4H3/t10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=69.3422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.67332  SlogP: 3.818  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.149302  Sterimol/B1: 2.49991  Sterimol/B2: 3.21686  Sterimol/B3: 3.4724
  Sterimol/B4: 6.7607  Sterimol/L: 12.4189 
 
 Surface and Volume Properties
  Accessible surface: 423.187  Positive charged surface: 302.269  Negative charged surface: 120.918  Volume: 224.875
  Hydrophobic surface: 340.104  Hydrophilic surface: 83.083
 
 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.