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MMsINC code: MMs03478300

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

OC1=C(C(=O)c2ccncc2)C(N(CCCOC)C1=O)c1cc(O)ccc1

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/h2,4-9,12,17,23,25H,3,10-11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.9124 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.58692	SlogP: 2.4975	Reactive groups: 1

Topological Properties
Globularity: 0.261547	Sterimol/B1: 3.29405	Sterimol/B2: 4.03288	Sterimol/B3: 7.17989
Sterimol/B4: 7.95214	Sterimol/L: 15.9179

Surface and Volume Properties
Accessible surface: 629.091	Positive charged surface: 435.981	Negative charged surface: 193.109	Volume: 344.75
Hydrophobic surface: 448.023	Hydrophilic surface: 181.068

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Parent related molecule:

MMs03478299
PUBCHEM-ZINC05986135