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OAKWOOD-ZINC04243698

 MMsINC code: MMs02548954
Type: Tautomer
Formula: C14H18F2O2
SMILES:   FC(F)C(=O)\C=C(\O)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C14H18F2O2/c15-13(16)11(17)4-12(18)14-5-8-1-9(6-14)3-10(2-8)7-14/h4,8-10,13,18H,1-3,5-7H2/b12-4+/t8-,9+,10-,14-

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Potential Energy
Epot(MMFF94)=118.047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.292 g/mol  logS: -4.02777  SlogP: 3.8988  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.269307  Sterimol/B1: 2.25173  Sterimol/B2: 3.19017  Sterimol/B3: 4.71093
  Sterimol/B4: 6.47099  Sterimol/L: 11.4054 
 
 Surface and Volume Properties
  Accessible surface: 412.379  Positive charged surface: 278.385  Negative charged surface: 133.994  Volume: 227.375
  Hydrophobic surface: 285.484  Hydrophilic surface: 126.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02548950
OAKWOOD-ZINC04243698