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MMsINC code: MMs01940431

Type: Tautomer
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)=100.618 kcal/mol

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

Topological Properties
Globularity: 0.195823	Sterimol/B1: 2.82149	Sterimol/B2: 4.84471	Sterimol/B3: 5.06733
Sterimol/B4: 6.34165	Sterimol/L: 14.3528

Surface and Volume Properties
Accessible surface: 540.983	Positive charged surface: 358.739	Negative charged surface: 182.244	Volume: 328.625
Hydrophobic surface: 392.855	Hydrophilic surface: 148.128

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

search links for this molecule:

Parent related molecule:

MMs01940430
IBS-ZINC05343033