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CHEMBLOCK-ZINC02059164

 MMsINC code: MMs00529410
Type: Neutral
Formula: C17H24O3
SMILES:   O1C2=C(C(=O)C(CC)=C1CCCC)C(=O)CC(C2)(C)C
InChI:   InChI=1/C17H24O3/c1-5-7-8-13-11(6-2)16(19)15-12(18)9-17(3,4)10-14(15)20-13/h5-10H2,1-4H3

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Potential Energy
Epot(MMFF94)=47.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 276.376 g/mol  logS: -4.81211  SlogP: 4.0832  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0889897  Sterimol/B1: 2.33309  Sterimol/B2: 2.75085  Sterimol/B3: 4.18889
  Sterimol/B4: 8.14006  Sterimol/L: 14.5013 
 
 Surface and Volume Properties
  Accessible surface: 532.986  Positive charged surface: 357.479  Negative charged surface: 175.507  Volume: 288.875
  Hydrophobic surface: 389.434  Hydrophilic surface: 143.552
 
 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.