MMsINC Database Search


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

MMsINC code: MMs03860814

Type: Neutral
Formula: C₈H₁₆N₂O₆

SMILES:

O1C(CO)C(O)C(O)C(NC(=O)NC)C1O

InChI:

InChI=1/C8H16N2O6/c1-9-8(15)10-4-6(13)5(12)3(2-11)16-7(4)14/h3-7,11-14H,2H2,1H3,(H2,9,10,15)/t3-,4-,5+,6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8559 kcal/mol

Physical Properties
Molecular Weight: 236.224 g/mol	logS: 1.03362	SlogP: -3.2847	Reactive groups: 1

Topological Properties
Globularity: 0.0768036	Sterimol/B1: 2.96679	Sterimol/B2: 3.35619	Sterimol/B3: 3.90463
Sterimol/B4: 5.12439	Sterimol/L: 14.0647

Surface and Volume Properties
Accessible surface: 437.25	Positive charged surface: 352.127	Negative charged surface: 85.1235	Volume: 202.625
Hydrophobic surface: 189.819	Hydrophilic surface: 247.431

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.