MMsINC Database Search


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MMsINC code: MMs02553012

Type: Ionized
Formula: C₉H₅F₃NO₃-

SMILES:

FC(F)(F)c1cc(NC(=O)C(=O)[O-])ccc1

InChI:

InChI=1/C9H6F3NO3/c10-9(11,12)5-2-1-3-6(4-5)13-7(14)8(15)16/h1-4H,(H,13,14)(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.347 kcal/mol

Physical Properties
Molecular Weight: 232.137 g/mol	logS: -2.89981	SlogP: 0.7053	Reactive groups: 0

Topological Properties
Globularity: 0.0161318	Sterimol/B1: 2.49782	Sterimol/B2: 2.58281	Sterimol/B3: 2.58461
Sterimol/B4: 5.88096	Sterimol/L: 12.2893

Surface and Volume Properties
Accessible surface: 382.104	Positive charged surface: 120.61	Negative charged surface: 261.494	Volume: 171.5
Hydrophobic surface: 136.822	Hydrophilic surface: 245.282

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02553011
OAKWOOD-ZINC04312750