MMsINC Database Search


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MMsINC code: MMs00118840

Type: Tautomer
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(C)c1cc(cc(OC)c1O)\C=N/NC(=O)c1cc(O)ccc1

InChI:

InChI=1/C16H16N2O5/c1-22-13-6-10(7-14(23-2)15(13)20)9-17-18-16(21)11-4-3-5-12(19)8-11/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)=153.917 kcal/mol

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

Topological Properties
Globularity: 0.0561333	Sterimol/B1: 2.37007	Sterimol/B2: 2.53109	Sterimol/B3: 4.76647
Sterimol/B4: 6.81768	Sterimol/L: 16.8487

Surface and Volume Properties
Accessible surface: 538.438	Positive charged surface: 364.243	Negative charged surface: 174.195	Volume: 288.75
Hydrophobic surface: 340.583	Hydrophilic surface: 197.855

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:

MMs00118839
ASINEX-ZINC00324775