MMsINC Database Search


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

MMsINC code: MMs00472483

Type: Neutral
Formula: C₁₆H₁₅FN₂O₃

SMILES:

Fc1ccccc1NC(=O)NC(Cc1ccccc1)C(O)=O

InChI:

InChI=1/C16H15FN2O3/c17-12-8-4-5-9-13(12)18-16(22)19-14(15(20)21)10-11-6-2-1-3-7-11/h1-9,14H,10H2,(H,20,21)(H2,18,19,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1044 kcal/mol

Physical Properties
Molecular Weight: 302.305 g/mol	logS: -3.54838	SlogP: 2.64307	Reactive groups: 0

Topological Properties
Globularity: 0.109442	Sterimol/B1: 2.52615	Sterimol/B2: 3.34262	Sterimol/B3: 4.01417
Sterimol/B4: 9.17722	Sterimol/L: 13.7447

Surface and Volume Properties
Accessible surface: 540.091	Positive charged surface: 290.462	Negative charged surface: 249.629	Volume: 273.375
Hydrophobic surface: 410.554	Hydrophilic surface: 129.537

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00472484
AURORAFEINCHEMIE-ZINC05156981