MMsINC Database Search


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

MMsINC code: MMs02460339

Type: Neutral
Formula: C₈H₁₆N₂O₅

SMILES:

O1C(CO)C(O)C(O)C1N(C(=O)NC)C

InChI:

InChI=1/C8H16N2O5/c1-9-8(14)10(2)7-6(13)5(12)4(3-11)15-7/h4-7,11-13H,3H2,1-2H3,(H,9,14)/t4-,5+,6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.708 kcal/mol

Physical Properties
Molecular Weight: 220.225 g/mol	logS: 0.93707	SlogP: -2.3034	Reactive groups: 0

Topological Properties
Globularity: 0.122565	Sterimol/B1: 3.25681	Sterimol/B2: 3.55999	Sterimol/B3: 3.85393
Sterimol/B4: 4.83804	Sterimol/L: 12.1503

Surface and Volume Properties
Accessible surface: 412.395	Positive charged surface: 330.005	Negative charged surface: 82.39	Volume: 195.375
Hydrophobic surface: 216.899	Hydrophilic surface: 195.496

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.