MMsINC Database Search


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MMsINC code: MMs01940435

Type: Tautomer
Formula: C₂₀H₁₉NO₅

SMILES:

OC1=C(C(=O)c2ccccc2)C(N(CCOC)C1=O)c1ccc(O)cc1

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/h2-10,17,22,24H,11-12H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0877 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -3.64329	SlogP: 2.7124	Reactive groups: 1

Topological Properties
Globularity: 0.288424	Sterimol/B1: 2.2314	Sterimol/B2: 2.99111	Sterimol/B3: 6.26668
Sterimol/B4: 10.6162	Sterimol/L: 13.8327

Surface and Volume Properties
Accessible surface: 599.401	Positive charged surface: 385.155	Negative charged surface: 214.246	Volume: 332.375
Hydrophobic surface: 445.376	Hydrophilic surface: 154.025

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