MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02213065

Type: Ionized
Formula: C₁₅H₁₀F₃N₂O₃-

SMILES:

FC(F)(F)c1cc(NC(=O)Nc2ccc(cc2)C(=O)[O-])ccc1

InChI:

InChI=1/C15H11F3N2O3/c16-15(17,18)10-2-1-3-12(8-10)20-14(23)19-11-6-4-9(5-7-11)13(21)22/h1-8H,(H,21,22)(H2,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6245 kcal/mol

Physical Properties
Molecular Weight: 323.25 g/mol	logS: -4.53845	SlogP: 3.0244	Reactive groups: 0

Topological Properties
Globularity: 0.00365035	Sterimol/B1: 2.36898	Sterimol/B2: 2.55567	Sterimol/B3: 2.73187
Sterimol/B4: 5.95255	Sterimol/L: 18.0659

Surface and Volume Properties
Accessible surface: 521.354	Positive charged surface: 204.384	Negative charged surface: 316.97	Volume: 262
Hydrophobic surface: 271.287	Hydrophilic surface: 250.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02213064
NCID-ZINC00022949