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NCID-ZINC05743271

 MMsINC code: MMs02493924
Type: Neutral
Formula: C13H20O2
SMILES:   O(C(=O)\C(\C)=C\1/CC(CC(=C/1)C)(C)C)C
InChI:   InChI=1/C13H20O2/c1-9-6-11(8-13(3,4)7-9)10(2)12(14)15-5/h6H,7-8H2,1-5H3/b11-10+

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Potential Energy
Epot(MMFF94)=56.5532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.301 g/mol  logS: -3.45253  SlogP: 3.2422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122073  Sterimol/B1: 1.97649  Sterimol/B2: 2.88912  Sterimol/B3: 4.07426
  Sterimol/B4: 7.42855  Sterimol/L: 12.912 
 
 Surface and Volume Properties
  Accessible surface: 441.669  Positive charged surface: 327.738  Negative charged surface: 113.931  Volume: 226.5
  Hydrophobic surface: 378.404  Hydrophilic surface: 63.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.