MMsINC Database Search


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MMsINC code: MMs00484580

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8341 kcal/mol

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

Topological Properties
Globularity: 0.078861	Sterimol/B1: 2.93816	Sterimol/B2: 3.28852	Sterimol/B3: 4.6537
Sterimol/B4: 5.03223	Sterimol/L: 12.6174

Surface and Volume Properties
Accessible surface: 430.315	Positive charged surface: 258.902	Negative charged surface: 171.413	Volume: 196.125
Hydrophobic surface: 122.358	Hydrophilic surface: 307.957

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:

MMs00484579
BACHEM-ZINC02597015