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MMsINC code: MMs00209776

Type: Neutral
Formula: C₂₀H₁₇NO₆

SMILES:

Oc1ccc(cc1)C1N(CC(OC)=O)C(=O)C(=O)C1C(=O)c1ccccc1

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/h2-10,16-17,22H,11H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.064 kcal/mol

Physical Properties
Molecular Weight: 367.357 g/mol	logS: -3.80716	SlogP: 1.6122	Reactive groups: 1

Topological Properties
Globularity: 0.158919	Sterimol/B1: 2.32365	Sterimol/B2: 3.18995	Sterimol/B3: 5.62279
Sterimol/B4: 10.6544	Sterimol/L: 15.9473

Surface and Volume Properties
Accessible surface: 610.668	Positive charged surface: 350.527	Negative charged surface: 260.141	Volume: 334
Hydrophobic surface: 425.33	Hydrophilic surface: 185.338

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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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Ions/Tautomers related molecules

MMs00209777
ASINEX-ZINC00891720