MMsINC Database Search


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

MMsINC code: MMs03536908

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(CO)C(O)CC1N1C=C(CO)C(=O)NC1=O

InChI:

InChI=1/C10H14N2O6/c13-3-5-2-12(10(17)11-9(5)16)8-1-6(15)7(4-14)18-8/h2,6-8,13-15H,1,3-4H2,(H,11,16,17)/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.1444 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.08301	SlogP: -2.1174	Reactive groups: 0

Topological Properties
Globularity: 0.140478	Sterimol/B1: 3.2831	Sterimol/B2: 3.71502	Sterimol/B3: 3.99958
Sterimol/B4: 4.58056	Sterimol/L: 12.7099

Surface and Volume Properties
Accessible surface: 444.974	Positive charged surface: 316.231	Negative charged surface: 128.743	Volume: 216.125
Hydrophobic surface: 182.61	Hydrophilic surface: 262.364

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.