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MMsINC code: MMs00482913

Type: Ionized
Formula: C₁₁H₁₉N₂O₅-

SMILES:

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

InChI:

InChI=1/C11H20N2O5/c1-6(2)5-7(12)10(16)13-8(11(17)18)3-4-9(14)15/h6-8H,3-5,12H2,1-2H3,(H,13,16)(H,14,15)(H,17,18)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-3.31732 kcal/mol

Physical Properties
Molecular Weight: 259.282 g/mol	logS: -1.58577	SlogP: -3.5922	Reactive groups: 0

Topological Properties
Globularity: 0.117374	Sterimol/B1: 3.05521	Sterimol/B2: 4.23124	Sterimol/B3: 4.33469
Sterimol/B4: 4.7262	Sterimol/L: 13.2416

Surface and Volume Properties
Accessible surface: 470.238	Positive charged surface: 285.004	Negative charged surface: 185.233	Volume: 239.75
Hydrophobic surface: 212.139	Hydrophilic surface: 258.099

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00482912
BACHEM-ZINC02384848