MMsINC Database Search


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MMsINC code: MMs02548179

Type: Ionized
Formula: C₈H₆F₂NO₂-

SMILES:

Fc1c(F)c(N)ccc1CC(=O)[O-]

InChI:

InChI=1/C8H7F2NO2/c9-7-4(3-6(12)13)1-2-5(11)8(7)10/h1-2H,3,11H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5212 kcal/mol

Physical Properties
Molecular Weight: 186.137 g/mol	logS: -1.98704	SlogP: -0.16063	Reactive groups: 0

Topological Properties
Globularity: 0.0647605	Sterimol/B1: 2.58788	Sterimol/B2: 2.58931	Sterimol/B3: 3.75235
Sterimol/B4: 5.11138	Sterimol/L: 10.4868

Surface and Volume Properties
Accessible surface: 340.261	Positive charged surface: 163.92	Negative charged surface: 176.342	Volume: 149.625
Hydrophobic surface: 192.719	Hydrophilic surface: 147.542

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02548178
OAKWOOD-ZINC04240174