MMsINC Database Search


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

MMsINC code: MMs00603700

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1cc(OC)ccc1\C=N\NC(=O)c1ccccc1O

InChI:

InChI=1/C16H16N2O4/c1-21-12-8-7-11(15(9-12)22-2)10-17-18-16(20)13-5-3-4-6-14(13)19/h3-10,19H,1-2H3,(H,18,20)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.08 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -3.27696	SlogP: 2.1733	Reactive groups: 0

Topological Properties
Globularity: 0.00487358	Sterimol/B1: 2.38614	Sterimol/B2: 2.47493	Sterimol/B3: 3.62115
Sterimol/B4: 5.761	Sterimol/L: 18.7091

Surface and Volume Properties
Accessible surface: 553.784	Positive charged surface: 388.923	Negative charged surface: 164.861	Volume: 282
Hydrophobic surface: 438.939	Hydrophilic surface: 114.845

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.