MMsINC Database Search


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

MMsINC code: MMs01462681

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1OC)C(OCC(=O)NCc1ccc(OC)cc1)=O

InChI:

InChI=1/C19H21NO6/c1-23-15-7-4-13(5-8-15)11-20-18(21)12-26-19(22)14-6-9-16(24-2)17(10-14)25-3/h4-10H,11-12H2,1-3H3,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4071 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -3.85822	SlogP: 2.452	Reactive groups: 0

Topological Properties
Globularity: 0.0229427	Sterimol/B1: 2.59986	Sterimol/B2: 4.21047	Sterimol/B3: 4.76635
Sterimol/B4: 5.33661	Sterimol/L: 22.03

Surface and Volume Properties
Accessible surface: 668.172	Positive charged surface: 488.471	Negative charged surface: 179.701	Volume: 339
Hydrophobic surface: 543.268	Hydrophilic surface: 124.904

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.