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ACROSORGANICS-ZINC01845857

 MMsINC code: MMs00012027
Type: Ionized
Formula: C8H2F5O2-
SMILES:   Fc1c(CC(=O)[O-])c(F)c(F)c(F)c1F
InChI:   InChI=1/C8H3F5O2/c9-4-2(1-3(14)15)5(10)7(12)8(13)6(4)11/h1H2,(H,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.2839 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 225.092 g/mol  logS: -3.1511  SlogP: 0.67447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102985  Sterimol/B1: 2.11888  Sterimol/B2: 3.84271  Sterimol/B3: 3.93032
  Sterimol/B4: 4.193  Sterimol/L: 10.9181 
 
 Surface and Volume Properties
  Accessible surface: 338.21  Positive charged surface: 105.745  Negative charged surface: 232.465  Volume: 147
  Hydrophobic surface: 251.706  Hydrophilic surface: 86.504
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Parent related molecule:


MMs00012026
ACROSORGANICS-ZINC01845857