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ASINEX-ZINC02255580

 MMsINC code: MMs00266444
Type: Tautomer
Formula: C10H18O
SMILES:   OC/1CCCC\C\1=C\C(C)C
InChI:   InChI=1/C10H18O/c1-8(2)7-9-5-3-4-6-10(9)11/h7-8,10-11H,3-6H2,1-2H3/b9-7-/t10-/m0/s1

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Potential Energy
Epot(MMFF94)=41.898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.253 g/mol  logS: -2.20418  SlogP: 2.5037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.147541  Sterimol/B1: 2.5515  Sterimol/B2: 3.06259  Sterimol/B3: 3.98242
  Sterimol/B4: 4.83906  Sterimol/L: 10.9428 
 
 Surface and Volume Properties
  Accessible surface: 373.747  Positive charged surface: 296.224  Negative charged surface: 77.5231  Volume: 178.125
  Hydrophobic surface: 302.685  Hydrophilic surface: 71.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs00266443
ASINEX-ZINC02255580