MMsINC Database Search


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

MMsINC code: MMs01638334

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1CCOc2c1cc(NC(=O)COC(=O)CCOc1ccccc1OC)cc2

InChI:

InChI=1/C20H21NO7/c1-24-15-4-2-3-5-16(15)25-9-8-20(23)28-13-19(22)21-14-6-7-17-18(12-14)27-11-10-26-17/h2-7,12H,8-11,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.266 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.02176	SlogP: 2.4172	Reactive groups: 1

Topological Properties
Globularity: 0.0118637	Sterimol/B1: 2.54489	Sterimol/B2: 3.23384	Sterimol/B3: 3.42097
Sterimol/B4: 7.42272	Sterimol/L: 22.9422

Surface and Volume Properties
Accessible surface: 691.335	Positive charged surface: 494.111	Negative charged surface: 197.224	Volume: 355.75
Hydrophobic surface: 573.185	Hydrophilic surface: 118.15

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.