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ENAMINE-ZINC00076850

 MMsINC code: MMs01223208
Type: Neutral
Formula: C10H6BrF2O3-
SMILES:   Brc1cc(\C=C\C(=O)[O-])c(OC(F)F)cc1
InChI:   InChI=1/C10H7BrF2O3/c11-7-2-3-8(16-10(12)13)6(5-7)1-4-9(14)15/h1-5,10H,(H,14,15)/p-1/b4-1+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.1079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.055 g/mol  logS: -3.34519  SlogP: 2.2335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414636  Sterimol/B1: 2.48433  Sterimol/B2: 2.74585  Sterimol/B3: 4.7649
  Sterimol/B4: 6.79762  Sterimol/L: 11.4026 
 
 Surface and Volume Properties
  Accessible surface: 431.127  Positive charged surface: 143.274  Negative charged surface: 287.853  Volume: 204.125
  Hydrophobic surface: 242.549  Hydrophilic surface: 188.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  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


MMs01223209
ENAMINE-ZINC00076850