MMsINC Database Search


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

MMsINC code: MMs01352460

Type: Neutral
Formula: C₂₀H₂₀N₂O₆

SMILES:

O(C(=O)c1ccccc1NC(=O)COC(=O)CNC(=O)c1ccccc1)CC

InChI:

InChI=1/C20H20N2O6/c1-2-27-20(26)15-10-6-7-11-16(15)22-17(23)13-28-18(24)12-21-19(25)14-8-4-3-5-9-14/h3-11H,2,12-13H2,1H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2087 kcal/mol

Physical Properties
Molecular Weight: 384.388 g/mol	logS: -4.64455	SlogP: 1.775	Reactive groups: 1

Topological Properties
Globularity: 0.0137668	Sterimol/B1: 2.46889	Sterimol/B2: 2.57452	Sterimol/B3: 3.67139
Sterimol/B4: 9.36925	Sterimol/L: 21.6666

Surface and Volume Properties
Accessible surface: 701.463	Positive charged surface: 429.839	Negative charged surface: 271.624	Volume: 357.125
Hydrophobic surface: 520.79	Hydrophilic surface: 180.673

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.