MMsINC Database Search


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

MMsINC code: MMs02358657

Type: Ionized
Formula: C₅H₉N₂O₄-

SMILES:

OCC(C(N)C(=O)[O-])C(=O)N

InChI:

InChI=1/C5H10N2O4/c6-3(5(10)11)2(1-8)4(7)9/h2-3,8H,1,6H2,(H2,7,9)(H,10,11)/p-1/t2-,3+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.0085 kcal/mol

Physical Properties
Molecular Weight: 161.137 g/mol	logS: 0.62931	SlogP: -3.8426	Reactive groups: 0

Topological Properties
Globularity: 0.253964	Sterimol/B1: 2.39492	Sterimol/B2: 2.81727	Sterimol/B3: 3.38606
Sterimol/B4: 5.41504	Sterimol/L: 9.73097

Surface and Volume Properties
Accessible surface: 310.251	Positive charged surface: 185.884	Negative charged surface: 124.367	Volume: 134.5
Hydrophobic surface: 73.347	Hydrophilic surface: 236.904

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs02358656
NCID-ZINC01737922