MMsINC Database Search


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

MMsINC code: MMs03405044

Type: Neutral
Formula: C₄H₆NO₄-

SMILES:

OC(=O)C([NH-])CC(O)=O

InChI:

InChI=1/C4H6NO4/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)/q-1/t2-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0424 kcal/mol

Physical Properties
Molecular Weight: 132.095 g/mol	logS: 0.82011	SlogP: -0.8028	Reactive groups: 0

Topological Properties
Globularity: 0.124541	Sterimol/B1: 2.5208	Sterimol/B2: 2.55279	Sterimol/B3: 3.37485
Sterimol/B4: 4.28582	Sterimol/L: 9.80654

Surface and Volume Properties
Accessible surface: 285.736	Positive charged surface: 160.101	Negative charged surface: 125.635	Volume: 106.875
Hydrophobic surface: 54.4997	Hydrophilic surface: 231.2363

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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.