MMsINC Database Search


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

ALFAAESAR-ZINC01640851

MMsINC code: MMs00021580

Type: Ionized
Formula: C₄H₈NO₅-

SMILES:

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

InChI:

InChI=1/C4H8NO5/c6-1-4(2-7,3-8)5(9)10/h6-7H,1-3H2/q-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8961 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 150.11 g/mol	logS: 0.18485	SlogP: -1.583	Reactive groups: 1

Topological Properties
Globularity: 0.636237	Sterimol/B1: 2.74777	Sterimol/B2: 2.7735	Sterimol/B3: 4.11719
Sterimol/B4: 4.55414	Sterimol/L: 7.94576

Surface and Volume Properties
Accessible surface: 283.144	Positive charged surface: 138.278	Negative charged surface: 144.866	Volume: 118.875
Hydrophobic surface: 110.033	Hydrophilic surface: 173.111

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 0

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:

MMs00021579
ALFAAESAR-ZINC01640851