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PUBCHEM-ZINC05980558

MMsINC code: MMs03475876

Type: Tautomer
Formula: C₂₃H₂₀N₂O₅

SMILES:

o1cccc1CN1C(\C(=C(\O)/c2ccncc2)\C(=O)C1=O)c1cc(OCC)ccc1

InChI:

InChI=1/C23H20N2O5/c1-2-29-17-6-3-5-16(13-17)20-19(21(26)15-8-10-24-11-9-15)22(27)23(28)25(20)14-18-7-4-12-30-18/h3-13,20,26H,2,14H2,1H3/b21-19+/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.912 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 404.422 g/mol	logS: -4.50152	SlogP: 4.0571	Reactive groups: 1

Topological Properties
Globularity: 0.123112	Sterimol/B1: 2.2951	Sterimol/B2: 3.24295	Sterimol/B3: 4.58378
Sterimol/B4: 10.6137	Sterimol/L: 15.5955

Surface and Volume Properties
Accessible surface: 633.992	Positive charged surface: 426.001	Negative charged surface: 207.99	Volume: 374.375
Hydrophobic surface: 484.195	Hydrophilic surface: 149.797

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

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Parent related molecule:

MMs03475873
PUBCHEM-ZINC05980558