MMsINC Database Search


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

MMsINC code: MMs00109772

Type: Tautomer
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)\C=N/NC(=O)c1cc(O)cc(O)c1

InChI:

InChI=1/C16H16N2O5/c1-22-14-4-3-10(5-15(14)23-2)9-17-18-16(21)11-6-12(19)8-13(20)7-11/h3-9,19-20H,1-2H3,(H,18,21)/b17-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.759 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -2.91501	SlogP: 1.8789	Reactive groups: 0

Topological Properties
Globularity: 0.0501696	Sterimol/B1: 2.42948	Sterimol/B2: 2.5186	Sterimol/B3: 4.32502
Sterimol/B4: 8.57428	Sterimol/L: 16.6434

Surface and Volume Properties
Accessible surface: 556.756	Positive charged surface: 382.846	Negative charged surface: 173.91	Volume: 285.375
Hydrophobic surface: 359.31	Hydrophilic surface: 197.446

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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:

MMs00109771
ASINEX-ZINC00288595