MMsINC Database Search


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

MMsINC code: MMs01905662

Type: Neutral
Formula: C₁₆H₁₁FN₂O₃

SMILES:

Fc1ccc(cc1)C(=O)Nc1c2c([nH]c1C(O)=O)cccc2

InChI:

InChI=1/C16H11FN2O3/c17-10-7-5-9(6-8-10)15(20)19-13-11-3-1-2-4-12(11)18-14(13)16(21)22/h1-8,18H,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.5399 kcal/mol

Physical Properties
Molecular Weight: 298.273 g/mol	logS: -4.06207	SlogP: 3.2575	Reactive groups: 0

Topological Properties
Globularity: 0.0150129	Sterimol/B1: 2.31013	Sterimol/B2: 2.53422	Sterimol/B3: 2.94588
Sterimol/B4: 9.06832	Sterimol/L: 14.8927

Surface and Volume Properties
Accessible surface: 494.182	Positive charged surface: 250.373	Negative charged surface: 238.914	Volume: 258.25
Hydrophobic surface: 352.851	Hydrophilic surface: 141.331

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

MMs01905663
IBS-ZINC04897759