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MMsINC code: MMs03927231

Type: Ionized
Formula: C₈H₁₃N₂O₆-

SMILES:

OCC([NH3+])C(=O)NC(CCC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C8H14N2O6/c9-4(3-11)7(14)10-5(8(15)16)1-2-6(12)13/h4-5,11H,1-3,9H2,(H,10,14)(H,12,13)(H,15,16)/p-1/t4-,5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8357 kcal/mol

Physical Properties
Molecular Weight: 233.2 g/mol	logS: 0.17619	SlogP: -5.646	Reactive groups: 0

Topological Properties
Globularity: 0.0787038	Sterimol/B1: 2.9253	Sterimol/B2: 3.29336	Sterimol/B3: 4.65679
Sterimol/B4: 5.04748	Sterimol/L: 12.6325

Surface and Volume Properties
Accessible surface: 426.168	Positive charged surface: 255.641	Negative charged surface: 170.528	Volume: 196.25
Hydrophobic surface: 122.113	Hydrophilic surface: 304.055

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 4	Basic groups: 1
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:

MMs03927230
SIAL-ZINC05273796