MMsINC Database Search


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

MMsINC code: MMs00111245

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1C(=N\C(=C/c2ccc(OC)cc2)\C1=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H15NO4/c1-21-14-8-6-12(7-9-14)10-16-18(20)23-17(19-16)13-4-3-5-15(11-13)22-2/h3-11H,1-2H3/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.991 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.15777	SlogP: 3.0483	Reactive groups: 0

Topological Properties
Globularity: 0.00454452	Sterimol/B1: 2.39862	Sterimol/B2: 2.4162	Sterimol/B3: 2.45085
Sterimol/B4: 8.27076	Sterimol/L: 18.1905

Surface and Volume Properties
Accessible surface: 559.68	Positive charged surface: 353.728	Negative charged surface: 205.952	Volume: 290.375
Hydrophobic surface: 457.495	Hydrophilic surface: 102.185

Pharmacophoric Properties
Hydrogen bond donors: 0	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.