MMsINC Database Search


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

MMsINC code: MMs02429164

Type: Neutral
Formula: C₉H₂₀N₂O₆

SMILES:

OC(C(O)C(O)CO)C(O)CN(C(=O)NC)C

InChI:

InChI=1/C9H20N2O6/c1-10-9(17)11(2)3-5(13)7(15)8(16)6(14)4-12/h5-8,12-16H,3-4H2,1-2H3,(H,10,17)/t5-,6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.394 kcal/mol

Physical Properties
Molecular Weight: 252.267 g/mol	logS: 1.51436	SlogP: -3.3065	Reactive groups: 0

Topological Properties
Globularity: 0.0581024	Sterimol/B1: 2.34395	Sterimol/B2: 2.87908	Sterimol/B3: 3.38164
Sterimol/B4: 5.67099	Sterimol/L: 15.7549

Surface and Volume Properties
Accessible surface: 472.36	Positive charged surface: 377.491	Negative charged surface: 94.8687	Volume: 232.25
Hydrophobic surface: 257.03	Hydrophilic surface: 215.33

Pharmacophoric Properties
Hydrogen bond donors: 6	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.