MMsINC Database Search


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

MMsINC code: MMs01270668

Type: Ionized
Formula: C₁₇H₁₆F₂NO₃-

SMILES:

FC(F)(C(NCc1ccccc1)c1ccc(OC)cc1)C(=O)[O-]

InChI:

InChI=1/C17H17F2NO3/c1-23-14-9-7-13(8-10-14)15(17(18,19)16(21)22)20-11-12-5-3-2-4-6-12/h2-10,15,20H,11H2,1H3,(H,21,22)/p-1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.844 kcal/mol

Physical Properties
Molecular Weight: 320.315 g/mol	logS: -3.90329	SlogP: 2.6931	Reactive groups: 0

Topological Properties
Globularity: 0.122249	Sterimol/B1: 2.30932	Sterimol/B2: 3.33191	Sterimol/B3: 4.2426
Sterimol/B4: 8.10509	Sterimol/L: 15.555

Surface and Volume Properties
Accessible surface: 557.336	Positive charged surface: 309.626	Negative charged surface: 247.711	Volume: 293
Hydrophobic surface: 416.922	Hydrophilic surface: 140.414

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs01270667
ENAMINE-ZINC02643810