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OAKWOOD-ZINC02586021

 MMsINC code: MMs02547251
Type: Neutral
Formula: C7H4F2O3
SMILES:   Fc1c(O)c(ccc1F)C(O)=O
InChI:   InChI=1/C7H4F2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1047 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 174.102 g/mol  logS: -1.58229  SlogP: 1.3686  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00887662  Sterimol/B1: 2.11515  Sterimol/B2: 2.25025  Sterimol/B3: 2.60384
  Sterimol/B4: 5.42218  Sterimol/L: 10.1169 
 
 Surface and Volume Properties
  Accessible surface: 308.392  Positive charged surface: 150.404  Negative charged surface: 157.988  Volume: 129.25
  Hydrophobic surface: 178.007  Hydrophilic surface: 130.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02547252
OAKWOOD-ZINC02586021