MMsINC Database Search


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

MMsINC code: MMs00482642

Type: Neutral
Formula: C₉H₁₆N₂O₆

SMILES:

OC(C(NC(=O)C(N)CCC(O)=O)C(O)=O)C

InChI:

InChI=1/C9H16N2O6/c1-4(12)7(9(16)17)11-8(15)5(10)2-3-6(13)14/h4-5,7,12H,2-3,10H2,1H3,(H,11,15)(H,13,14)(H,16,17)/t4-,5+,7+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4099 kcal/mol

Physical Properties
Molecular Weight: 248.235 g/mol	logS: 0.34549	SlogP: -1.8713	Reactive groups: 0

Topological Properties
Globularity: 0.0487014	Sterimol/B1: 2.79566	Sterimol/B2: 3.11529	Sterimol/B3: 3.87329
Sterimol/B4: 4.82201	Sterimol/L: 14.4319

Surface and Volume Properties
Accessible surface: 456.577	Positive charged surface: 297.663	Negative charged surface: 158.914	Volume: 216
Hydrophobic surface: 144.226	Hydrophilic surface: 312.351

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs00482643
BACHEM-ZINC01888747