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ASINEX-ZINC00226631

 MMsINC code: MMs00094430
Type: Neutral
Formula: C16H22O3
SMILES:   O1C2=C(C(=O)C(CC)=C1CCC)C(=O)CC(C2)(C)C
InChI:   InChI=1/C16H22O3/c1-5-7-12-10(6-2)15(18)14-11(17)8-16(3,4)9-13(14)19-12/h5-9H2,1-4H3

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Potential Energy
Epot(MMFF94)=47.1962 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.349 g/mol  logS: -4.29689  SlogP: 3.6931  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0896153  Sterimol/B1: 2.14285  Sterimol/B2: 3.21213  Sterimol/B3: 3.64565
  Sterimol/B4: 7.42112  Sterimol/L: 13.6358 
 
 Surface and Volume Properties
  Accessible surface: 501.994  Positive charged surface: 330.06  Negative charged surface: 171.934  Volume: 268.375
  Hydrophobic surface: 359.699  Hydrophilic surface: 142.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.