MMsINC Database Search


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

MMsINC code: MMs01624785

Type: Neutral
Formula: C₂₀H₂₁NO₆

SMILES:

o1cc(c2c1cc(OC)cc2)CC(=O)Nc1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H21NO6/c1-23-14-5-6-15-12(11-27-16(15)10-14)7-19(22)21-13-8-17(24-2)20(26-4)18(9-13)25-3/h5-6,8-11H,7H2,1-4H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.258 kcal/mol

Physical Properties
Molecular Weight: 371.389 g/mol	logS: -5.06319	SlogP: 3.64837	Reactive groups: 0

Topological Properties
Globularity: 0.133989	Sterimol/B1: 2.1358	Sterimol/B2: 4.14754	Sterimol/B3: 7.04193
Sterimol/B4: 7.34074	Sterimol/L: 17.6904

Surface and Volume Properties
Accessible surface: 655.694	Positive charged surface: 506.177	Negative charged surface: 145.659	Volume: 347.375
Hydrophobic surface: 580.648	Hydrophilic surface: 75.046

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.