MMsINC Database Search


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

MMsINC code: MMs00496663

Type: Ionized
Formula: C₁₁H₉F₃NO₃-

SMILES:

FC(F)(F)c1ccc(cc1)C(=O)NCCC(=O)[O-]

InChI:

InChI=1/C11H10F3NO3/c12-11(13,14)8-3-1-7(2-4-8)10(18)15-6-5-9(16)17/h1-4H,5-6H2,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5788 kcal/mol

Physical Properties
Molecular Weight: 260.191 g/mol	logS: -2.72577	SlogP: 0.8867	Reactive groups: 0

Topological Properties
Globularity: 0.0355389	Sterimol/B1: 2.53525	Sterimol/B2: 2.77829	Sterimol/B3: 3.28642
Sterimol/B4: 5.23045	Sterimol/L: 14.826

Surface and Volume Properties
Accessible surface: 443.628	Positive charged surface: 181.465	Negative charged surface: 262.162	Volume: 207.5
Hydrophobic surface: 198.666	Hydrophilic surface: 244.962

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

MMs00496662
CHEMBLOCK-ZINC00093087