MMsINC Database Search


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

MMsINC code: MMs00127697

Type: Neutral
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/h6-9,15-17H,3-5,10-11H2,1-2H3/t15-,16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8802 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.07301	SlogP: 2.0174	Reactive groups: 0

Topological Properties
Globularity: 0.113796	Sterimol/B1: 3.44242	Sterimol/B2: 4.31509	Sterimol/B3: 4.33924
Sterimol/B4: 8.87094	Sterimol/L: 16.1811

Surface and Volume Properties
Accessible surface: 611.237	Positive charged surface: 405.969	Negative charged surface: 205.268	Volume: 334.75
Hydrophobic surface: 475.439	Hydrophilic surface: 135.798

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Ions/Tautomers related molecules

MMs00127698
ASINEX-ZINC00381172