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OAKWOOD-ZINC02833095

 MMsINC code: MMs02547965
Type: Neutral
Formula: C15H13F3O2
SMILES:   FC(F)(F)C(=O)C1CCC\C(=C/c2ccccc2)\C1=O
InChI:   InChI=1/C15H13F3O2/c16-15(17,18)14(20)12-8-4-7-11(13(12)19)9-10-5-2-1-3-6-10/h1-3,5-6,9,12H,4,7-8H2/b11-9+/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=76.7017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.261 g/mol  logS: -4.12377  SlogP: 3.9905  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0730158  Sterimol/B1: 3.17182  Sterimol/B2: 3.83533  Sterimol/B3: 4.03462
  Sterimol/B4: 4.32102  Sterimol/L: 14.5192 
 
 Surface and Volume Properties
  Accessible surface: 464.893  Positive charged surface: 218.654  Negative charged surface: 246.239  Volume: 242
  Hydrophobic surface: 312.055  Hydrophilic surface: 152.838
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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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Ions/Tautomers related molecules


MMs02547966
OAKWOOD-ZINC02833095