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NCID-ZINC01679647

 MMsINC code: MMs02314234
Type: Neutral
Formula: C13H24O
SMILES:   O=C(CCC1C(CC(CC1C)C)C)C
InChI:   InChI=1/C13H24O/c1-9-7-10(2)13(11(3)8-9)6-5-12(4)14/h9-11,13H,5-8H2,1-4H3/t9-,10-,11-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=44.0194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.334 g/mol  logS: -4.67332  SlogP: 3.6739  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.121363  Sterimol/B1: 2.63604  Sterimol/B2: 3.14209  Sterimol/B3: 3.98267
  Sterimol/B4: 5.66611  Sterimol/L: 13.7808 
 
 Surface and Volume Properties
  Accessible surface: 435.814  Positive charged surface: 313.134  Negative charged surface: 122.68  Volume: 227.375
  Hydrophobic surface: 340.479  Hydrophilic surface: 95.335
 
 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.