MMsINC Database Search


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

MMsINC code: MMs03687526

Type: Neutral
Formula: C₉H₁₆N₂O₇

SMILES:

O1C(CO)C(O)C(O)C(O)C1NC(=O)NC(=O)C

InChI:

InChI=1/C9H16N2O7/c1-3(13)10-9(17)11-8-7(16)6(15)5(14)4(2-12)18-8/h4-8,12,14-16H,2H2,1H3,(H2,10,11,13,17)/t4-,5+,6+,7-,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3301 kcal/mol

Physical Properties
Molecular Weight: 264.234 g/mol	logS: 0.63895	SlogP: -3.368	Reactive groups: 0

Topological Properties
Globularity: 0.116937	Sterimol/B1: 2.49143	Sterimol/B2: 4.24712	Sterimol/B3: 4.96575
Sterimol/B4: 5.36731	Sterimol/L: 13.4892

Surface and Volume Properties
Accessible surface: 463.628	Positive charged surface: 324.239	Negative charged surface: 139.389	Volume: 220.375
Hydrophobic surface: 190.198	Hydrophilic surface: 273.43

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	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: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.