MMsINC Database Search


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

MMsINC code: MMs00920301

Type: Neutral
Formula: C₁₈H₁₆N₂O₄

SMILES:

o1nc(cc1-c1ccccc1O)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C18H16N2O4/c1-23-13-8-6-12(7-9-13)11-19-18(22)15-10-17(24-20-15)14-4-2-3-5-16(14)21/h2-10,21H,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8586 kcal/mol

Physical Properties
Molecular Weight: 324.336 g/mol	logS: -4.18179	SlogP: 3.2522	Reactive groups: 0

Topological Properties
Globularity: 0.0451271	Sterimol/B1: 2.19783	Sterimol/B2: 2.81433	Sterimol/B3: 5.21433
Sterimol/B4: 5.81028	Sterimol/L: 20.0613

Surface and Volume Properties
Accessible surface: 599.453	Positive charged surface: 364.5	Negative charged surface: 234.954	Volume: 301.875
Hydrophobic surface: 460.826	Hydrophilic surface: 138.627

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.