MMsINC Database Search


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

MMsINC code: MMs03427837

Type: Neutral
Formula: C₈H₁₄N₂O₅

SMILES:

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

InChI:

InChI=1/C8H14N2O5/c1-3(12)10-5-7(14)6(13)4(2-11)15-8(5)9/h4-5,7-8,11,14H,2,9H2,1H3,(H,10,12)/t4-,5-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.2891 kcal/mol

Physical Properties
Molecular Weight: 218.209 g/mol	logS: 0.43969	SlogP: -2.903	Reactive groups: 0

Topological Properties
Globularity: 0.0868001	Sterimol/B1: 2.95977	Sterimol/B2: 3.05077	Sterimol/B3: 4.00676
Sterimol/B4: 4.30788	Sterimol/L: 12.9515

Surface and Volume Properties
Accessible surface: 410.246	Positive charged surface: 294.895	Negative charged surface: 115.352	Volume: 188.625
Hydrophobic surface: 186.85	Hydrophilic surface: 223.396

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.