MMsINC Database Search


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

MMsINC code: MMs02630328

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccccc1C(=O)N\N=C\c1ccc(O)cc1OC

InChI:

InChI=1/C16H16N2O4/c1-21-14-6-4-3-5-13(14)16(20)18-17-10-11-7-8-12(19)9-15(11)22-2/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)=119.58 kcal/mol

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

Topological Properties
Globularity: 0.00546367	Sterimol/B1: 2.38484	Sterimol/B2: 2.44151	Sterimol/B3: 2.51514
Sterimol/B4: 7.48147	Sterimol/L: 16.9568

Surface and Volume Properties
Accessible surface: 556.673	Positive charged surface: 397.702	Negative charged surface: 158.97	Volume: 283.75
Hydrophobic surface: 438.194	Hydrophilic surface: 118.479

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.