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MMsINC code: MMs03478301

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

Oc1cc(ccc1)C1N(CCCOC)C(=O)C(=O)C1C(=O)c1ccncc1

InChI:

InChI=1/C20H20N2O5/c1-27-11-3-10-22-17(14-4-2-5-15(23)12-14)16(19(25)20(22)26)18(24)13-6-8-21-9-7-13/h2,4-9,12,16-17,23H,3,10-11H2,1H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5315 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.48526	SlogP: 1.8707	Reactive groups: 0

Topological Properties
Globularity: 0.155767	Sterimol/B1: 3.87749	Sterimol/B2: 4.46188	Sterimol/B3: 5.98215
Sterimol/B4: 6.67464	Sterimol/L: 16.8557

Surface and Volume Properties
Accessible surface: 589.076	Positive charged surface: 405.408	Negative charged surface: 183.668	Volume: 342.75
Hydrophobic surface: 424.678	Hydrophilic surface: 164.398

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

MMs03478299
PUBCHEM-ZINC05986135