MMsINC Database Search


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

MMsINC code: MMs03956910

Type: Ionized
Formula: C₁₄H₁₅F₃NO₃-

SMILES:

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

InChI:

InChI=1/C14H16F3NO3/c1-13(2,8-12(20)21)7-11(19)18-10-5-3-4-9(6-10)14(15,16)17/h3-6H,7-8H2,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.9663 kcal/mol

Physical Properties
Molecular Weight: 302.272 g/mol	logS: -3.89586	SlogP: 2.5117	Reactive groups: 0

Topological Properties
Globularity: 0.0503262	Sterimol/B1: 2.40632	Sterimol/B2: 3.13549	Sterimol/B3: 4.89985
Sterimol/B4: 5.56827	Sterimol/L: 15.8535

Surface and Volume Properties
Accessible surface: 507.076	Positive charged surface: 234.432	Negative charged surface: 272.644	Volume: 260.875
Hydrophobic surface: 258.996	Hydrophilic surface: 248.08

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:

MMs03956909
VITASM-ZINC04689776