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NCID-ZINC05052629

 MMsINC code: MMs02434029
Type: Neutral
Formula: C11H14O2
SMILES:   OC(=O)\C=C/1\C2CC(C=C2)C\1(C)C
InChI:   InChI=1/C11H14O2/c1-11(2)8-4-3-7(5-8)9(11)6-10(12)13/h3-4,6-8H,5H2,1-2H3,(H,12,13)/b9-6-/t7-,8+/m0/s1

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Potential Energy
Epot(MMFF94)=89.3906 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 178.231 g/mol  logS: -2.78618  SlogP: 2.2295  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.360344  Sterimol/B1: 2.40774  Sterimol/B2: 2.5112  Sterimol/B3: 4.72419
  Sterimol/B4: 5.4478  Sterimol/L: 10.3351 
 
 Surface and Volume Properties
  Accessible surface: 358.986  Positive charged surface: 246.557  Negative charged surface: 112.429  Volume: 180
  Hydrophobic surface: 227.447  Hydrophilic surface: 131.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.