MMsINC Database Search


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MMsINC code: MMs02546222

Type: Ionized
Formula: C₉H₆F₃O₃-

SMILES:

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

InChI:

InChI=1/C9H7F3O3/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6817 kcal/mol

Physical Properties
Molecular Weight: 219.138 g/mol	logS: -2.46874	SlogP: 0.8957	Reactive groups: 0

Topological Properties
Globularity: 0.0828215	Sterimol/B1: 2.55561	Sterimol/B2: 3.00852	Sterimol/B3: 3.10292
Sterimol/B4: 5.88237	Sterimol/L: 10.9215

Surface and Volume Properties
Accessible surface: 365.691	Positive charged surface: 123.733	Negative charged surface: 241.958	Volume: 164.5
Hydrophobic surface: 142.736	Hydrophilic surface: 222.955

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

search links for this molecule:

Parent related molecule:

MMs02546221
OAKWOOD-ZINC02560487