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MMsINC code: MMs00876623

Type: Neutral
Formula: C₂₀H₁₉NO₆

SMILES:

O(C)c1cc(ccc1O)C1N(CCO)C(=O)C(=O)C1C(=O)c1ccccc1

InChI:

InChI=1/C20H19NO6/c1-27-15-11-13(7-8-14(15)23)17-16(18(24)12-5-3-2-4-6-12)19(25)20(26)21(17)9-10-22/h2-8,11,16-17,22-23H,9-10H2,1H3/t16-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0763 kcal/mol

Physical Properties
Molecular Weight: 369.373 g/mol	logS: -3.24683	SlogP: 1.4401	Reactive groups: 0

Topological Properties
Globularity: 0.28932	Sterimol/B1: 2.10226	Sterimol/B2: 2.47967	Sterimol/B3: 6.96805
Sterimol/B4: 9.06465	Sterimol/L: 13.2954

Surface and Volume Properties
Accessible surface: 611.532	Positive charged surface: 389.398	Negative charged surface: 222.134	Volume: 339.25
Hydrophobic surface: 417.793	Hydrophilic surface: 193.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Ions/Tautomers related molecules

MMs00876624
CHEMDIV-ZINC02459057