MMsINC Database Search


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

MMsINC code: MMs00545533

Type: Ionized
Formula: C₁₃H₁₄F₃N₂O₄-

SMILES:

FC(F)(F)c1cc([N+](=O)[O-])c(NCCCCCC(=O)[O-])cc1

InChI:

InChI=1/C13H15F3N2O4/c14-13(15,16)9-5-6-10(11(8-9)18(21)22)17-7-3-1-2-4-12(19)20/h5-6,8,17H,1-4,7H2,(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4058 kcal/mol

Physical Properties
Molecular Weight: 319.259 g/mol	logS: -3.77164	SlogP: 2.6473	Reactive groups: 0

Topological Properties
Globularity: 0.0160238	Sterimol/B1: 2.4234	Sterimol/B2: 2.52988	Sterimol/B3: 2.88084
Sterimol/B4: 6.70832	Sterimol/L: 18.2164

Surface and Volume Properties
Accessible surface: 532.738	Positive charged surface: 237.868	Negative charged surface: 294.87	Volume: 260.375
Hydrophobic surface: 253.56	Hydrophilic surface: 279.178

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00545532
CHEMBLOCK-ZINC04181931