MMsINC Database Search


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

MMsINC code: MMs00840543

Type: Neutral
Formula: C₁₇H₁₃FN₂O₃

SMILES:

Fc1ccc(NC(=O)Cc2c3c([nH]c2C(O)=O)cccc3)cc1

InChI:

InChI=1/C17H13FN2O3/c18-10-5-7-11(8-6-10)19-15(21)9-13-12-3-1-2-4-14(12)20-16(13)17(22)23/h1-8,20H,9H2,(H,19,21)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.7006 kcal/mol

Physical Properties
Molecular Weight: 312.3 g/mol	logS: -4.12354	SlogP: 3.18637	Reactive groups: 0

Topological Properties
Globularity: 0.120906	Sterimol/B1: 2.54177	Sterimol/B2: 3.65381	Sterimol/B3: 4.26939
Sterimol/B4: 9.03826	Sterimol/L: 14.6497

Surface and Volume Properties
Accessible surface: 535.48	Positive charged surface: 286.435	Negative charged surface: 245.435	Volume: 277.5
Hydrophobic surface: 390.389	Hydrophilic surface: 145.091

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00840544
CHEMDIV-ZINC00211645