MMsINC Database Search


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MMsINC code: MMs03927229

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)=18.227 kcal/mol

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

Topological Properties
Globularity: 0.0982665	Sterimol/B1: 2.88828	Sterimol/B2: 3.10288	Sterimol/B3: 4.78086
Sterimol/B4: 5.42449	Sterimol/L: 10.4775

Surface and Volume Properties
Accessible surface: 411.853	Positive charged surface: 248.581	Negative charged surface: 163.272	Volume: 194.25
Hydrophobic surface: 132.505	Hydrophilic surface: 279.348

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:

MMs03927228
SIAL-ZINC05273795