MMsINC Database Search


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

MMsINC code: MMs00127698

Type: Tautomer
Formula: C₁₉H₂₃NO₅

SMILES:

O1CCCC1CN1C(C(C(=O)C)=C(O)C1=O)c1ccc(OCC)cc1

InChI:

InChI=1/C19H23NO5/c1-3-24-14-8-6-13(7-9-14)17-16(12(2)21)18(22)19(23)20(17)11-15-5-4-10-25-15/h6-9,15,17,22H,3-5,10-11H2,1-2H3/t15-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5984 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.17467	SlogP: 2.6442	Reactive groups: 1

Topological Properties
Globularity: 0.143367	Sterimol/B1: 3.47427	Sterimol/B2: 4.25217	Sterimol/B3: 5.259
Sterimol/B4: 7.30954	Sterimol/L: 14.5811

Surface and Volume Properties
Accessible surface: 573.808	Positive charged surface: 407.284	Negative charged surface: 166.524	Volume: 330.875
Hydrophobic surface: 426.713	Hydrophilic surface: 147.095

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00127697
ASINEX-ZINC00381172