MMsINC Database Search


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

MMsINC code: MMs01412415

Type: Neutral
Formula: C₂₀H₂₃NO₆

SMILES:

O(C)c1cc(ccc1OC)CCNC(=O)COC(=O)COc1ccccc1

InChI:

InChI=1/C20H23NO6/c1-24-17-9-8-15(12-18(17)25-2)10-11-21-19(22)13-27-20(23)14-26-16-6-4-3-5-7-16/h3-9,12H,10-11,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.555 kcal/mol

Physical Properties
Molecular Weight: 373.405 g/mol	logS: -3.94613	SlogP: 1.98467	Reactive groups: 1

Topological Properties
Globularity: 0.0401591	Sterimol/B1: 2.21563	Sterimol/B2: 3.48599	Sterimol/B3: 4.79233
Sterimol/B4: 7.23534	Sterimol/L: 23.4776

Surface and Volume Properties
Accessible surface: 716.501	Positive charged surface: 498.296	Negative charged surface: 218.205	Volume: 355.75
Hydrophobic surface: 589.268	Hydrophilic surface: 127.233

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.