MMsINC Database Search


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MMsINC code: MMs00158888

Type: Tautomer
Formula: C₂₀H₂₀N₂O₄

SMILES:

O=C1C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1ncccc1

InChI:

InChI=1/C20H20N2O4/c1-12-6-8-14(9-7-12)18(24)16-17(15-5-3-4-10-21-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,16-17,23H,11H2,1-2H3/t13-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.766 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.25431	SlogP: 1.81782	Reactive groups: 0

Topological Properties
Globularity: 0.137976	Sterimol/B1: 3.01412	Sterimol/B2: 4.58874	Sterimol/B3: 4.82266
Sterimol/B4: 6.36181	Sterimol/L: 15.5242

Surface and Volume Properties
Accessible surface: 553.246	Positive charged surface: 356.368	Negative charged surface: 196.877	Volume: 331.625
Hydrophobic surface: 415.26	Hydrophilic surface: 137.986

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00158885
ASINEX-ZINC00778985