MMsINC Database Search


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MMsINC code: MMs00525759

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C20H19NO5/c1-12(22)11-21-17(13-7-9-15(23)10-8-13)16(19(25)20(21)26)18(24)14-5-3-2-4-6-14/h2-10,12,16-17,22-23H,11H2,1H3/t12-,16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3434 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.52366	SlogP: 1.82	Reactive groups: 0

Topological Properties
Globularity: 0.156348	Sterimol/B1: 2.37728	Sterimol/B2: 3.28023	Sterimol/B3: 5.00129
Sterimol/B4: 9.53527	Sterimol/L: 15.0963

Surface and Volume Properties
Accessible surface: 590.099	Positive charged surface: 324.484	Negative charged surface: 265.616	Volume: 328.625
Hydrophobic surface: 392.305	Hydrophilic surface: 197.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00525762 CHEMBLOCK-ZINC01438428	MMs00525760 CHEMBLOCK-ZINC01438428	MMs00525761 CHEMBLOCK-ZINC01438428
MMs00525763 CHEMBLOCK-ZINC01438428