MMsINC Database Search


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MMsINC code: MMs00483801

Type: Neutral
Formula: C₁₃H₂₄N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NCCCCC(NC(=O)C)C(O)=O

InChI:

InChI=1/C13H24N2O5/c1-9(16)15-10(11(17)18)7-5-6-8-14-12(19)20-13(2,3)4/h10H,5-8H2,1-4H3,(H,14,19)(H,15,16)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4742 kcal/mol

Physical Properties
Molecular Weight: 288.344 g/mol	logS: -1.60264	SlogP: 1.2707	Reactive groups: 0

Topological Properties
Globularity: 0.0381125	Sterimol/B1: 2.2009	Sterimol/B2: 3.11128	Sterimol/B3: 3.58242
Sterimol/B4: 7.63148	Sterimol/L: 17.1633

Surface and Volume Properties
Accessible surface: 576.382	Positive charged surface: 400.437	Negative charged surface: 175.945	Volume: 283.625
Hydrophobic surface: 346.553	Hydrophilic surface: 229.829

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00483802
BACHEM-ZINC02560346