MMsINC Database Search


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

MMsINC code: MMs00011747

Type: Ionized
Formula: C₅H₈NO₄-

SMILES:

O=C([O-])C([NH2+]C)CC(=O)[O-]

InChI:

InChI=1/C5H9NO4/c1-6-3(5(9)10)2-4(7)8/h3,6H,2H2,1H3,(H,7,8)(H,9,10)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-12.2422 kcal/mol

Physical Properties
Molecular Weight: 146.122 g/mol	logS: 0.27241	SlogP: -4.5619	Reactive groups: 0

Topological Properties
Globularity: 0.203441	Sterimol/B1: 2.62456	Sterimol/B2: 3.12716	Sterimol/B3: 3.26708
Sterimol/B4: 5.38909	Sterimol/L: 8.96994

Surface and Volume Properties
Accessible surface: 304.817	Positive charged surface: 176.372	Negative charged surface: 128.445	Volume: 123.875
Hydrophobic surface: 101.267	Hydrophilic surface: 203.55

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

Parent related molecule:

MMs00011746
ACROSORGANICS-ZINC01733908