MMsINC Database Search


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

MMsINC code: MMs01936834

Type: Neutral
Formula: C₁₆H₁₃F₃N₂O₄

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NC(CC(O)=O)c2ccccc2)cc1

InChI:

InChI=1/C16H13F3N2O4/c17-16(18,19)11-6-7-12(14(8-11)21(24)25)20-13(9-15(22)23)10-4-2-1-3-5-10/h1-8,13,20H,9H2,(H,22,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.0129 kcal/mol

Physical Properties
Molecular Weight: 354.284 g/mol	logS: -4.67378	SlogP: 4.6485	Reactive groups: 0

Topological Properties
Globularity: 0.246337	Sterimol/B1: 2.46427	Sterimol/B2: 4.12376	Sterimol/B3: 4.35677
Sterimol/B4: 9.37496	Sterimol/L: 12.2113

Surface and Volume Properties
Accessible surface: 541.039	Positive charged surface: 221.409	Negative charged surface: 319.63	Volume: 286.75
Hydrophobic surface: 279.598	Hydrophilic surface: 261.441

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01936835
IBS-ZINC05279775