MMsINC Database Search


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MMsINC code: MMs00483375

Type: Neutral
Formula: C₁₃H₂₄N₂O₅

SMILES:

O(C(C)(C)C)C(=O)NC(CCCCNC(=O)C)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8889 kcal/mol

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

Topological Properties
Globularity: 0.0447783	Sterimol/B1: 3.12648	Sterimol/B2: 3.33086	Sterimol/B3: 3.54415
Sterimol/B4: 8.00118	Sterimol/L: 17.015

Surface and Volume Properties
Accessible surface: 575.904	Positive charged surface: 400.179	Negative charged surface: 175.725	Volume: 282.75
Hydrophobic surface: 348.257	Hydrophilic surface: 227.647

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

MMs00483376
BACHEM-ZINC02522580