MMsINC Database Search


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

MMsINC code: MMs01181384

Type: Neutral
Formula: C₂₁H₂₃NO₆

SMILES:

O1CCOC1CN(Cc1cc2OCOc2cc1)C(=O)C(OC)c1ccccc1

InChI:

InChI=1/C21H23NO6/c1-24-20(16-5-3-2-4-6-16)21(23)22(13-19-25-9-10-26-19)12-15-7-8-17-18(11-15)28-14-27-17/h2-8,11,19-20H,9-10,12-14H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.96 kcal/mol

Physical Properties
Molecular Weight: 385.416 g/mol	logS: -3.60551	SlogP: 2.8664	Reactive groups: 0

Topological Properties
Globularity: 0.108892	Sterimol/B1: 2.49805	Sterimol/B2: 3.07389	Sterimol/B3: 4.21127
Sterimol/B4: 9.48387	Sterimol/L: 16.5573

Surface and Volume Properties
Accessible surface: 594.7	Positive charged surface: 444.372	Negative charged surface: 150.329	Volume: 356.75
Hydrophobic surface: 507.323	Hydrophilic surface: 87.377

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.