MMsINC Database Search


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

MMsINC code: MMs01607276

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O(c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2)cc1)c1ccccc1

InChI:

InChI=1/C22H21NO5/c1-25-20-13-8-16(14-21(20)26-2)23-22(24)15-27-17-9-11-19(12-10-17)28-18-6-4-3-5-7-18/h3-14H,15H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.39 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -5.31516	SlogP: 4.5136	Reactive groups: 0

Topological Properties
Globularity: 0.0213577	Sterimol/B1: 1.99586	Sterimol/B2: 3.50752	Sterimol/B3: 4.24458
Sterimol/B4: 7.48842	Sterimol/L: 21.4917

Surface and Volume Properties
Accessible surface: 685.561	Positive charged surface: 460.592	Negative charged surface: 224.969	Volume: 360.875
Hydrophobic surface: 613.473	Hydrophilic surface: 72.088

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.