MMsINC Database Search


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MMsINC code: MMs00076430

Type: Tautomer
Formula: C₁₈H₁₆N₂O₅

SMILES:

O(C)c1cc(ccc1OC)/C(/O)=C/1\C(NC(=O)C\1=O)c1cccnc1

InChI:

InChI=1/C18H16N2O5/c1-24-12-6-5-10(8-13(12)25-2)16(21)14-15(20-18(23)17(14)22)11-4-3-7-19-9-11/h3-9,15,21H,1-2H3,(H,20,23)/b16-14+/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.678 kcal/mol

Physical Properties
Molecular Weight: 340.335 g/mol	logS: -2.81121	SlogP: 1.9036	Reactive groups: 1

Topological Properties
Globularity: 0.168575	Sterimol/B1: 2.12083	Sterimol/B2: 3.72898	Sterimol/B3: 6.1727
Sterimol/B4: 7.4086	Sterimol/L: 14.5224

Surface and Volume Properties
Accessible surface: 560.491	Positive charged surface: 392.471	Negative charged surface: 168.02	Volume: 307.5
Hydrophobic surface: 402.587	Hydrophilic surface: 157.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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:

MMs00076426
ASINEX-ZINC00109729