MMsINC Database Search


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

MMsINC code: MMs00499865

Type: Neutral
Formula: C₁₆H₁₂ClF₂NO₃

SMILES:

Clc1ccc(cc1)C(NC(=O)c1c(F)cccc1F)CC(O)=O

InChI:

InChI=1/C16H12ClF2NO3/c17-10-6-4-9(5-7-10)13(8-14(21)22)20-16(23)15-11(18)2-1-3-12(15)19/h1-7,13H,8H2,(H,20,23)(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2414 kcal/mol

Physical Properties
Molecular Weight: 339.725 g/mol	logS: -4.50092	SlogP: 3.6595	Reactive groups: 0

Topological Properties
Globularity: 0.102396	Sterimol/B1: 3.16442	Sterimol/B2: 3.86394	Sterimol/B3: 4.30826
Sterimol/B4: 7.71905	Sterimol/L: 14.6081

Surface and Volume Properties
Accessible surface: 534.834	Positive charged surface: 247.083	Negative charged surface: 287.751	Volume: 284.375
Hydrophobic surface: 419.272	Hydrophilic surface: 115.562

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

MMs00499866
CHEMBLOCK-ZINC00116182