MMsINC Database Search


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

MMsINC code: MMs01526709

Type: Ionized
Formula: C₁₆H₁₁F₃NO₄-

SMILES:

FC(F)(F)c1cc(NC(=O)COc2ccccc2C(=O)[O-])ccc1

InChI:

InChI=1/C16H12F3NO4/c17-16(18,19)10-4-3-5-11(8-10)20-14(21)9-24-13-7-2-1-6-12(13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4673 kcal/mol

Physical Properties
Molecular Weight: 338.261 g/mol	logS: -4.71809	SlogP: 2.3979	Reactive groups: 0

Topological Properties
Globularity: 0.0771186	Sterimol/B1: 3.1223	Sterimol/B2: 3.1622	Sterimol/B3: 4.82053
Sterimol/B4: 5.72199	Sterimol/L: 15.6612

Surface and Volume Properties
Accessible surface: 537.649	Positive charged surface: 217.971	Negative charged surface: 319.678	Volume: 275.125
Hydrophobic surface: 316.708	Hydrophilic surface: 220.941

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:

MMs01526708
ENAMINE-ZINC03884637