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MMsINC code: MMs00440269

Type: Tautomer
Formula: C₂₀H₂₀N₂O₅

SMILES:

O(C)c1cc(ccc1)C(=O)C1C(N(CCOC)C(=O)C1=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/h3-9,12,16-17H,10-11H2,1-2H3/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.702 kcal/mol

Physical Properties
Molecular Weight: 368.389 g/mol	logS: -2.69582	SlogP: 1.7836	Reactive groups: 0

Topological Properties
Globularity: 0.121265	Sterimol/B1: 2.52821	Sterimol/B2: 3.33239	Sterimol/B3: 5.64321
Sterimol/B4: 6.99177	Sterimol/L: 17.4232

Surface and Volume Properties
Accessible surface: 590.432	Positive charged surface: 432.988	Negative charged surface: 157.443	Volume: 342.25
Hydrophobic surface: 469.424	Hydrophilic surface: 121.008

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00440268
ASINEX-ZINC05045383