MMsINC Database Search


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MMsINC code: MMs00440271

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)/C(/O)=C\1/C(N(CCOC)C(=O)C/1=O)c1ccncc1

InChI:

InChI=1/C20H20N2O5/c1-26-11-10-22-17(13-6-8-21-9-7-13)16(19(24)20(22)25)18(23)14-4-3-5-15(12-14)27-2/h3-9,12,17,23H,10-11H2,1-2H3/b18-16-/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.493 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.79748	SlogP: 2.2538	Reactive groups: 1

Topological Properties
Globularity: 0.268043	Sterimol/B1: 3.42546	Sterimol/B2: 4.39248	Sterimol/B3: 5.43328
Sterimol/B4: 8.03097	Sterimol/L: 13.7753

Surface and Volume Properties
Accessible surface: 591.909	Positive charged surface: 440.431	Negative charged surface: 151.479	Volume: 343.875
Hydrophobic surface: 453.683	Hydrophilic surface: 138.226

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Parent related molecule:

MMs00440268
ASINEX-ZINC05045383