MMsINC Database Search


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

MMsINC code: MMs03248540

Type: Ionized
Formula: C₂₀H₁₉NO₅

SMILES:

O(C)c1cc2cc([n+](cc2cc1OC)CC(=O)[O-])-c1ccc(OC)cc1

InChI:

InChI=1/C20H19NO5/c1-24-16-6-4-13(5-7-16)17-8-14-9-18(25-2)19(26-3)10-15(14)11-21(17)12-20(22)23/h4-11H,12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.057 kcal/mol

Physical Properties
Molecular Weight: 353.374 g/mol	logS: -4.67685	SlogP: 1.8364	Reactive groups: 0

Topological Properties
Globularity: 0.0493034	Sterimol/B1: 2.94417	Sterimol/B2: 4.30798	Sterimol/B3: 4.33952
Sterimol/B4: 7.39363	Sterimol/L: 18.279

Surface and Volume Properties
Accessible surface: 614.185	Positive charged surface: 438.656	Negative charged surface: 164.586	Volume: 335.875
Hydrophobic surface: 498.758	Hydrophilic surface: 115.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 1
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:

Parent related molecule:

MMs03248539
PUBCHEM-ZINC05360781