MMsINC Database Search


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

MMsINC code: MMs03068302

Type: Ionized
Formula: C₁₉H₁₅F₃NO₄-

SMILES:

FC(F)(F)Oc1cc2c([nH]c(-c3ccc(OCC)cc3)c2CC(=O)[O-])cc1

InChI:

InChI=1/C19H16F3NO4/c1-2-26-12-5-3-11(4-6-12)18-15(10-17(24)25)14-9-13(27-19(20,21)22)7-8-16(14)23-18/h3-9,23H,2,10H2,1H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.8187 kcal/mol

Physical Properties
Molecular Weight: 378.326 g/mol	logS: -5.9282	SlogP: 3.84447	Reactive groups: 0

Topological Properties
Globularity: 0.0261164	Sterimol/B1: 2.85143	Sterimol/B2: 3.21304	Sterimol/B3: 4.20594
Sterimol/B4: 5.66226	Sterimol/L: 19.6591

Surface and Volume Properties
Accessible surface: 598.598	Positive charged surface: 290.394	Negative charged surface: 303.923	Volume: 322
Hydrophobic surface: 357.813	Hydrophilic surface: 240.785

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs03068301
PUBCHEM-ZINC03746205