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APOLLO-ZINC02243114

 MMsINC code: MMs00051091
Type: Neutral
Formula: C7H4FIO2
SMILES:   Ic1cc(F)c(cc1)C(O)=O
InChI:   InChI=1/C7H4FIO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)

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Potential Energy
Epot(MMFF94)=19.4652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.009 g/mol  logS: -2.64078  SlogP: 2.1285  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.02003e-07  Sterimol/B1: 2.35727  Sterimol/B2: 2.35873  Sterimol/B3: 2.46847
  Sterimol/B4: 5.27028  Sterimol/L: 11.7175 
 
 Surface and Volume Properties
  Accessible surface: 338.544  Positive charged surface: 120.304  Negative charged surface: 218.24  Volume: 153.625
  Hydrophobic surface: 245.487  Hydrophilic surface: 93.057
 
 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


MMs00051092
APOLLO-ZINC02243114