MMsINC Database Search


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

MMsINC code: MMs00357922

Type: Tautomer
Formula: C₁₉H₂₃NO₆

SMILES:

O(CC)c1cc(ccc1O)C1C(C(OC)=O)C(=NC(=C)C1C(OC)=O)C

InChI:

InChI=1/C19H23NO6/c1-6-26-14-9-12(7-8-13(14)21)17-15(18(22)24-4)10(2)20-11(3)16(17)19(23)25-5/h7-9,15-17,21H,2,6H2,1,3-5H3/t15-,16+,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.558 kcal/mol

Physical Properties
Molecular Weight: 361.394 g/mol	logS: -2.78351	SlogP: 2.4411	Reactive groups: 1

Topological Properties
Globularity: 0.153495	Sterimol/B1: 2.54654	Sterimol/B2: 3.39498	Sterimol/B3: 5.4118
Sterimol/B4: 7.85976	Sterimol/L: 14.4441

Surface and Volume Properties
Accessible surface: 583.02	Positive charged surface: 419.046	Negative charged surface: 163.975	Volume: 337.75
Hydrophobic surface: 431.65	Hydrophilic surface: 151.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs00357918
ASINEX-ZINC04658224