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MMsINC code: MMs01940434

Type: Neutral
Formula: C₂₀H₁₉NO₅

SMILES:

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

InChI:

InChI=1/C20H19NO5/c1-26-12-11-21-17(13-7-9-15(22)10-8-13)16(19(24)20(21)25)18(23)14-5-3-2-4-6-14/h2-10,16-17,22H,11-12H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8239 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.54163	SlogP: 2.0856	Reactive groups: 0

Topological Properties
Globularity: 0.159142	Sterimol/B1: 2.34147	Sterimol/B2: 3.47153	Sterimol/B3: 4.78225
Sterimol/B4: 11.6211	Sterimol/L: 14.3255

Surface and Volume Properties
Accessible surface: 600.272	Positive charged surface: 369.867	Negative charged surface: 230.406	Volume: 332.125
Hydrophobic surface: 456.886	Hydrophilic surface: 143.386

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

MMs01940436
IBS-ZINC05343034