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MMsINC code: MMs00859779

Type: Ionized
Formula: C₁₉H₁₂F₃O₆-

SMILES:

FC(F)(F)C=1Oc2c(ccc(OCC(=O)[O-])c2)C(=O)C=1c1ccccc1OC

InChI:

InChI=1/C19H13F3O6/c1-26-13-5-3-2-4-11(13)16-17(25)12-7-6-10(27-9-15(23)24)8-14(12)28-18(16)19(20,21)22/h2-8H,9H2,1H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.189 kcal/mol

Physical Properties
Molecular Weight: 393.293 g/mol	logS: -5.99812	SlogP: 2.7925	Reactive groups: 1

Topological Properties
Globularity: 0.0947326	Sterimol/B1: 2.30644	Sterimol/B2: 2.3673	Sterimol/B3: 6.61826
Sterimol/B4: 6.6437	Sterimol/L: 17.8713

Surface and Volume Properties
Accessible surface: 594.348	Positive charged surface: 296.58	Negative charged surface: 297.768	Volume: 316.875
Hydrophobic surface: 375.144	Hydrophilic surface: 219.204

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00859778
CHEMDIV-ZINC00946485