MMsINC Database Search


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

MMsINC code: MMs00457459

Type: Neutral
Formula: C₁₃H₁₀F₇NO₃

SMILES:

FC(F)(C(F)(F)C(F)(F)F)C(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C13H10F7NO3/c14-11(15,12(16,17)13(18,19)20)10(24)21-8(9(22)23)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H,21,24)(H,22,23)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.0524 kcal/mol

Physical Properties
Molecular Weight: 361.213 g/mol	logS: -4.07799	SlogP: 3.89107	Reactive groups: 1

Topological Properties
Globularity: 0.135245	Sterimol/B1: 2.53727	Sterimol/B2: 3.2045	Sterimol/B3: 3.6935
Sterimol/B4: 9.20378	Sterimol/L: 12.3461

Surface and Volume Properties
Accessible surface: 504.969	Positive charged surface: 179.81	Negative charged surface: 325.159	Volume: 255.125
Hydrophobic surface: 208.529	Hydrophilic surface: 296.44

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs00457460
AURORAFEINCHEMIE-ZINC03852350