MMsINC Database Search


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

MMsINC code: MMs03275387

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(CC(OCC(=O)c1[nH]c(C)c(C(OCC)=O)c1C)=O)c1ccccc1

InChI:

InChI=1/C19H21NO6/c1-4-24-19(23)17-12(2)18(20-13(17)3)15(21)10-26-16(22)11-25-14-8-6-5-7-9-14/h5-9,20H,4,10-11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.2659 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.72162	SlogP: 2.61314	Reactive groups: 1

Topological Properties
Globularity: 0.0179719	Sterimol/B1: 2.13476	Sterimol/B2: 3.09469	Sterimol/B3: 5.067
Sterimol/B4: 6.01231	Sterimol/L: 22.573

Surface and Volume Properties
Accessible surface: 672.241	Positive charged surface: 409.173	Negative charged surface: 263.069	Volume: 339.25
Hydrophobic surface: 508.247	Hydrophilic surface: 163.994

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.