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MMsINC code: MMs00209777

Type: Tautomer
Formula: C₂₀H₁₇NO₆

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CC(OC)=O)C1=O)c1ccc(O)cc1

InChI:

InChI=1/C20H17NO6/c1-27-15(23)11-21-17(12-7-9-14(22)10-8-12)16(19(25)20(21)26)18(24)13-5-3-2-4-6-13/h2-10,17,22,25H,11H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9439 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -3.90882	SlogP: 2.239	Reactive groups: 1

Topological Properties
Globularity: 0.324627	Sterimol/B1: 2.22354	Sterimol/B2: 2.75027	Sterimol/B3: 7.27009
Sterimol/B4: 10.3004	Sterimol/L: 14.5641

Surface and Volume Properties
Accessible surface: 603.304	Positive charged surface: 362.034	Negative charged surface: 241.27	Volume: 331.75
Hydrophobic surface: 406.822	Hydrophilic surface: 196.482

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00209776
ASINEX-ZINC00891720