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MMsINC code: MMs01940436

Type: Tautomer
Formula: C₂₀H₁₉NO₅

SMILES:

Oc1ccc(cc1)C\1N(CCOC)C(=O)C(=O)/C/1=C(\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/h2-10,17,22-23H,11-12H2,1H3/b18-16+/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.4563 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.64329	SlogP: 2.5558	Reactive groups: 1

Topological Properties
Globularity: 0.17155	Sterimol/B1: 2.45065	Sterimol/B2: 3.3533	Sterimol/B3: 4.45269
Sterimol/B4: 11.2613	Sterimol/L: 14.7379

Surface and Volume Properties
Accessible surface: 595.914	Positive charged surface: 399.157	Negative charged surface: 196.756	Volume: 331.375
Hydrophobic surface: 455.289	Hydrophilic surface: 140.625

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

search links for this molecule:

Parent related molecule:

MMs01940434
IBS-ZINC05343034