MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01940437

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)=99.2601 kcal/mol

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

Topological Properties
Globularity: 0.268823	Sterimol/B1: 3.08671	Sterimol/B2: 3.31813	Sterimol/B3: 6.29475
Sterimol/B4: 7.28537	Sterimol/L: 14.3369

Surface and Volume Properties
Accessible surface: 574.291	Positive charged surface: 383.799	Negative charged surface: 190.491	Volume: 330.125
Hydrophobic surface: 409.71	Hydrophilic surface: 164.581

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