MMsINC Database Search


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

MMsINC code: MMs01632543

Type: Neutral
Formula: C₂₂H₁₉NO₅

SMILES:

o1c2c(cc(OCC(=O)Nc3cc(OC)cc(OC)c3)cc2)c2c1cccc2

InChI:

InChI=1/C22H19NO5/c1-25-16-9-14(10-17(11-16)26-2)23-22(24)13-27-15-7-8-21-19(12-15)18-5-3-4-6-20(18)28-21/h3-12H,13H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.092 kcal/mol

Physical Properties
Molecular Weight: 377.396 g/mol	logS: -6.82446	SlogP: 4.6207	Reactive groups: 0

Topological Properties
Globularity: 0.0125584	Sterimol/B1: 2.095	Sterimol/B2: 2.51698	Sterimol/B3: 3.83858
Sterimol/B4: 7.76686	Sterimol/L: 21.7742

Surface and Volume Properties
Accessible surface: 668.208	Positive charged surface: 436.171	Negative charged surface: 219.58	Volume: 352
Hydrophobic surface: 578.343	Hydrophilic surface: 89.865

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.