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AURORAFEINCHEMIE-ZINC03851684

MMsINC code: MMs00457418

Type: Ionized
Formula: C10H7F3NO3-
SMILES:   FC(F)(F)C(=O)NC(C(=O)[O-])c1ccccc1
InChI:   InChI=1/C10H8F3NO3/c11-10(12,13)9(17)14-7(8(15)16)6-4-2-1-3-5-6/h1-5,7H,(H,14,17)(H,15,16)/p-1/t7-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.7016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.164 g/mol  logS: -2.87029  SlogP: 0.6715  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.254262  Sterimol/B1: 3.09497  Sterimol/B2: 3.50276  Sterimol/B3: 4.19356
  Sterimol/B4: 6.12058  Sterimol/L: 11.5793 
 
 Surface and Volume Properties
  Accessible surface: 408.604  Positive charged surface: 140.003  Negative charged surface: 268.601  Volume: 191
  Hydrophobic surface: 182.346  Hydrophilic surface: 226.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00457417
AURORAFEINCHEMIE-ZINC03851684