MMsINC Database Search


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

MMsINC code: MMs00915634

Type: Neutral
Formula: C₁₉H₁₇FN₂O₃

SMILES:

Fc1cc(NC(=O)Cc2c3c(n(C)c2C(O)=O)cccc3)ccc1C

InChI:

InChI=1/C19H17FN2O3/c1-11-7-8-12(9-15(11)20)21-17(23)10-14-13-5-3-4-6-16(13)22(2)18(14)19(24)25/h3-9H,10H2,1-2H3,(H,21,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.3446 kcal/mol

Physical Properties
Molecular Weight: 340.354 g/mol	logS: -4.17802	SlogP: 3.86439	Reactive groups: 0

Topological Properties
Globularity: 0.108823	Sterimol/B1: 2.51599	Sterimol/B2: 5.52066	Sterimol/B3: 5.62699
Sterimol/B4: 5.9246	Sterimol/L: 15.4503

Surface and Volume Properties
Accessible surface: 577.608	Positive charged surface: 350.789	Negative charged surface: 223.742	Volume: 313
Hydrophobic surface: 465.693	Hydrophilic surface: 111.915

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

Ions/Tautomers related molecules

MMs00915635
CHEMDIV-ZINC03660265