MMsINC Database Search


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

MMsINC code: MMs01728758

Type: Tautomer
Formula: C₁₇H₁₆N₂O₄

SMILES:

OC(=O)c1ccccc1N/C(/O)=C\C(=O)NCc1ccccc1

InChI:

InChI=1/C17H16N2O4/c20-15(18-11-12-6-2-1-3-7-12)10-16(21)19-14-9-5-4-8-13(14)17(22)23/h1-10,19,21H,11H2,(H,18,20)(H,22,23)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.601 kcal/mol

Physical Properties
Molecular Weight: 312.325 g/mol	logS: -3.32707	SlogP: 2.7789	Reactive groups: 0

Topological Properties
Globularity: 0.0803452	Sterimol/B1: 3.44293	Sterimol/B2: 4.04701	Sterimol/B3: 4.2394
Sterimol/B4: 5.59742	Sterimol/L: 17.0933

Surface and Volume Properties
Accessible surface: 559.695	Positive charged surface: 337.257	Negative charged surface: 222.438	Volume: 291.5
Hydrophobic surface: 395.759	Hydrophilic surface: 163.936

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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:

Parent related molecule:

MMs01728756
IBS-ZINC00045281