MMsINC Database Search


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

MMsINC code: MMs01076965

Type: Neutral
Formula: C₁₈H₁₅F₃N₂O₄

SMILES:

FC(F)(F)c1ccccc1NC(=O)c1ccccc1NC(=O)CCC(O)=O

InChI:

InChI=1/C18H15F3N2O4/c19-18(20,21)12-6-2-4-8-14(12)23-17(27)11-5-1-3-7-13(11)22-15(24)9-10-16(25)26/h1-8H,9-10H2,(H,22,24)(H,23,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6256 kcal/mol

Physical Properties
Molecular Weight: 380.322 g/mol	logS: -4.37319	SlogP: 4.0725	Reactive groups: 0

Topological Properties
Globularity: 0.0201835	Sterimol/B1: 2.44747	Sterimol/B2: 2.45083	Sterimol/B3: 3.22063
Sterimol/B4: 9.71645	Sterimol/L: 16.8155

Surface and Volume Properties
Accessible surface: 594.712	Positive charged surface: 298.108	Negative charged surface: 296.604	Volume: 315.375
Hydrophobic surface: 353.589	Hydrophilic surface: 241.123

Pharmacophoric Properties
Hydrogen bond donors: 4	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:

Ions/Tautomers related molecules

MMs01076966
CHEMSTAR-ZINC00991839