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NCID-ZINC01582489

 MMsINC code: MMs02239562
Type: Neutral
Formula: C14H22O4
SMILES:   O(C)C1=CC(C=C(OC)C1CC)(CC)C(OC)=O
InChI:   InChI=1/C14H22O4/c1-6-10-11(16-3)8-14(7-2,13(15)18-5)9-12(10)17-4/h8-10H,6-7H2,1-5H3/t10-,14-

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Potential Energy
Epot(MMFF94)=88.2806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.326 g/mol  logS: -2.40439  SlogP: 2.6562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.43177  Sterimol/B1: 4.10771  Sterimol/B2: 5.15578  Sterimol/B3: 5.41124
  Sterimol/B4: 6.259  Sterimol/L: 11.1032 
 
 Surface and Volume Properties
  Accessible surface: 485.868  Positive charged surface: 404.331  Negative charged surface: 81.5371  Volume: 258.25
  Hydrophobic surface: 419.449  Hydrophilic surface: 66.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.