MMsINC Database Search


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MMsINC code: MMs00173820

Type: Tautomer
Formula: C₂₀H₁₈N₂O₅

SMILES:

O=C1/C(=C(\O)/C)/C(N(C1=O)c1ccc(cc1)C(OCC)=O)c1ncccc1

InChI:

InChI=1/C20H18N2O5/c1-3-27-20(26)13-7-9-14(10-8-13)22-17(15-6-4-5-11-21-15)16(12(2)23)18(24)19(22)25/h4-11,17,23H,3H2,1-2H3/b16-12+/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.604 kcal/mol

Physical Properties
Molecular Weight: 366.373 g/mol	logS: -3.52964	SlogP: 2.8428	Reactive groups: 1

Topological Properties
Globularity: 0.0646352	Sterimol/B1: 2.52882	Sterimol/B2: 4.53985	Sterimol/B3: 5.4546
Sterimol/B4: 6.39625	Sterimol/L: 17.7061

Surface and Volume Properties
Accessible surface: 607.15	Positive charged surface: 378.427	Negative charged surface: 228.723	Volume: 336.625
Hydrophobic surface: 440.23	Hydrophilic surface: 166.92

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

MMs00173817
ASINEX-ZINC00808062