MMsINC Database Search


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

MMsINC code: MMs02454494

Type: Neutral
Formula: C₁₀H₁₄N₂O₆

SMILES:

O1C(C2=CN(C)C(=O)NC2=O)C(O)C(O)C1CO

InChI:

InChI=1/C10H14N2O6/c1-12-2-4(9(16)11-10(12)17)8-7(15)6(14)5(3-13)18-8/h2,5-8,13-15H,3H2,1H3,(H,11,16,17)/t5-,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7165 kcal/mol

Physical Properties
Molecular Weight: 258.23 g/mol	logS: -0.00051	SlogP: -2.4666	Reactive groups: 0

Topological Properties
Globularity: 0.144115	Sterimol/B1: 3.10886	Sterimol/B2: 4.14348	Sterimol/B3: 4.20659
Sterimol/B4: 4.24011	Sterimol/L: 12.7407

Surface and Volume Properties
Accessible surface: 438.524	Positive charged surface: 322.067	Negative charged surface: 116.457	Volume: 216.25
Hydrophobic surface: 196.341	Hydrophilic surface: 242.183

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

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.