MMsINC Database Search


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

MMsINC code: MMs01694287

Type: Neutral
Formula: C₂₀H₂₁NO₇

SMILES:

O1c2c(OCC1COC(=O)CNC(=O)c1cc(OC)cc(OC)c1)cccc2

InChI:

InChI=1/C20H21NO7/c1-24-14-7-13(8-15(9-14)25-2)20(23)21-10-19(22)27-12-16-11-26-17-5-3-4-6-18(17)28-16/h3-9,16H,10-12H2,1-2H3,(H,21,23)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.601 kcal/mol

Physical Properties
Molecular Weight: 387.388 g/mol	logS: -4.08388	SlogP: 1.8168	Reactive groups: 1

Topological Properties
Globularity: 0.0174587	Sterimol/B1: 2.63337	Sterimol/B2: 3.14572	Sterimol/B3: 3.31899
Sterimol/B4: 6.73481	Sterimol/L: 22.3191

Surface and Volume Properties
Accessible surface: 689.278	Positive charged surface: 484.922	Negative charged surface: 204.356	Volume: 357
Hydrophobic surface: 563.332	Hydrophilic surface: 125.946

Pharmacophoric Properties
Hydrogen bond donors: 1	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.