MMsINC Database Search


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

MMsINC code: MMs02110218

Type: Ionized
Formula: C₁₄H₇F₃NO₅-

SMILES:

FC(F)(F)C=1NC(=O)C(=CC=1C(=O)[O-])C(=O)c1ccccc1O

InChI:

InChI=1/C14H8F3NO5/c15-14(16,17)11-8(13(22)23)5-7(12(21)18-11)10(20)6-3-1-2-4-9(6)19/h1-5,19H,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3279 kcal/mol

Physical Properties
Molecular Weight: 326.206 g/mol	logS: -4.0849	SlogP: 0.6173	Reactive groups: 1

Topological Properties
Globularity: 0.0831363	Sterimol/B1: 2.40013	Sterimol/B2: 2.60907	Sterimol/B3: 4.52327
Sterimol/B4: 6.12439	Sterimol/L: 13.9246

Surface and Volume Properties
Accessible surface: 470.614	Positive charged surface: 167.774	Negative charged surface: 302.84	Volume: 243.875
Hydrophobic surface: 185.363	Hydrophilic surface: 285.251

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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:

MMs02110217
KEYORGANICS-ZINC02508387