MMsINC Database Search


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

MMsINC code: MMs00959475

Type: Tautomer
Formula: C₁₇H₁₃F₂NO₄

SMILES:

Fc1cc(F)ccc1NC(=O)/C(/O)=C\C(=O)c1ccc(OC)cc1

InChI:

InChI=1/C17H13F2NO4/c1-24-12-5-2-10(3-6-12)15(21)9-16(22)17(23)20-14-7-4-11(18)8-13(14)19/h2-9,22H,1H3,(H,20,23)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.322 kcal/mol

Physical Properties
Molecular Weight: 333.29 g/mol	logS: -4.50646	SlogP: 3.2367	Reactive groups: 1

Topological Properties
Globularity: 0.0353386	Sterimol/B1: 3.57572	Sterimol/B2: 3.66119	Sterimol/B3: 4.03228
Sterimol/B4: 5.67874	Sterimol/L: 18.0125

Surface and Volume Properties
Accessible surface: 554.268	Positive charged surface: 304.265	Negative charged surface: 250.004	Volume: 286.125
Hydrophobic surface: 449.572	Hydrophilic surface: 104.696

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs00959471
CHEMDIV-ZINC04874814