MMsINC Database Search


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MMsINC code: MMs00482922

Type: Ionized
Formula: C₁₀H₁₇N₂O₄-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.561 kcal/mol

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

Topological Properties
Globularity: 0.151021	Sterimol/B1: 2.19741	Sterimol/B2: 2.49908	Sterimol/B3: 4.57576
Sterimol/B4: 8.12133	Sterimol/L: 13.2432

Surface and Volume Properties
Accessible surface: 464.064	Positive charged surface: 283.829	Negative charged surface: 180.235	Volume: 223.375
Hydrophobic surface: 257.261	Hydrophilic surface: 206.803

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:

MMs00482921
BACHEM-ZINC02384920