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MMsINC code: MMs03373403

Type: Ionized
Formula: C₁₁H₁₇N₂O₄-

SMILES:

O=C1NC(CC1)C(=O)NC(CC(C)C)C(=O)[O-]

InChI:

InChI=1/C11H18N2O4/c1-6(2)5-8(11(16)17)13-10(15)7-3-4-9(14)12-7/h6-8H,3-5H2,1-2H3,(H,12,14)(H,13,15)(H,16,17)/p-1/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0399 kcal/mol

Physical Properties
Molecular Weight: 241.267 g/mol	logS: -1.98392	SlogP: -1.4542	Reactive groups: 0

Topological Properties
Globularity: 0.10634	Sterimol/B1: 2.50642	Sterimol/B2: 2.67535	Sterimol/B3: 4.66061
Sterimol/B4: 6.45355	Sterimol/L: 12.9025

Surface and Volume Properties
Accessible surface: 461.302	Positive charged surface: 289.787	Negative charged surface: 171.515	Volume: 227.75
Hydrophobic surface: 243.338	Hydrophilic surface: 217.964

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

MMs03373402
PUBCHEM-ZINC05759640