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NANOSIN-ZINC04644792

 MMsINC code: MMs02208573
Type: Neutral
Formula: C6H3F3O3
SMILES:   FC(F)(F)c1cc(oc1)C(O)=O
InChI:   InChI=1/C6H3F3O3/c7-6(8,9)3-1-4(5(10)11)12-2-3/h1-2H,(H,10,11)

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Potential Energy
Epot(MMFF94)=21.032 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.081 g/mol  logS: -2.1624  SlogP: 2.3081  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309076  Sterimol/B1: 2.15661  Sterimol/B2: 2.5649  Sterimol/B3: 2.81453
  Sterimol/B4: 4.46651  Sterimol/L: 10.5469 
 
 Surface and Volume Properties
  Accessible surface: 315.579  Positive charged surface: 101.593  Negative charged surface: 213.986  Volume: 123.625
  Hydrophobic surface: 91.7254  Hydrophilic surface: 223.8536
 
 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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Ions/Tautomers related molecules


MMs02208574
NANOSIN-ZINC04644792