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MMsINC code: MMs00483026

Type: Ionized
Formula: C₁₀H₁₇N₂O₄-

SMILES:

O=C(NC(CC(C)C)C(=O)[O-])CNC(=O)C

InChI:

InChI=1/C10H18N2O4/c1-6(2)4-8(10(15)16)12-9(14)5-11-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,13)(H,12,14)(H,15,16)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.9119 kcal/mol

Physical Properties
Molecular Weight: 229.256 g/mol	logS: -1.75875	SlogP: -1.5967	Reactive groups: 0

Topological Properties
Globularity: 0.104284	Sterimol/B1: 2.5081	Sterimol/B2: 2.55022	Sterimol/B3: 4.64462
Sterimol/B4: 7.25554	Sterimol/L: 13.3496

Surface and Volume Properties
Accessible surface: 467.899	Positive charged surface: 290.666	Negative charged surface: 177.232	Volume: 220.875
Hydrophobic surface: 255.699	Hydrophilic surface: 212.2

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

MMs00483025
BACHEM-ZINC02390948