MMsINC Database Search


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

MMsINC code: MMs01551584

Type: Neutral
Formula: C₁₆H₂₀N₂O₆

SMILES:

O1CCN(CC1)CC(=O)Nc1cc(ccc1C(OC)=O)C(OC)=O

InChI:

InChI=1/C16H20N2O6/c1-22-15(20)11-3-4-12(16(21)23-2)13(9-11)17-14(19)10-18-5-7-24-8-6-18/h3-4,9H,5-8,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.934 kcal/mol

Physical Properties
Molecular Weight: 336.344 g/mol	logS: -2.5398	SlogP: 0.5305	Reactive groups: 0

Topological Properties
Globularity: 0.0357324	Sterimol/B1: 1.99169	Sterimol/B2: 3.17688	Sterimol/B3: 3.2383
Sterimol/B4: 11.8282	Sterimol/L: 15.517

Surface and Volume Properties
Accessible surface: 594.46	Positive charged surface: 482.559	Negative charged surface: 111.901	Volume: 307.125
Hydrophobic surface: 481.89	Hydrophilic surface: 112.57

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

MMs01551585
ENAMINE-ZINC04747825