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MMsINC code: MMs03840626

Type: Neutral
Formula: C₁₃H₂₂N₂O₅

SMILES:

O(C(C)(C)C)C(=O)CC(N)C(=O)N1CCCC1C(O)=O

InChI:

InChI=1/C13H22N2O5/c1-13(2,3)20-10(16)7-8(14)11(17)15-6-4-5-9(15)12(18)19/h8-9H,4-7,14H2,1-3H3,(H,18,19)/t8-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3269 kcal/mol

Physical Properties
Molecular Weight: 286.328 g/mol	logS: -1.16842	SlogP: 0.1211	Reactive groups: 1

Topological Properties
Globularity: 0.109201	Sterimol/B1: 3.07229	Sterimol/B2: 3.13482	Sterimol/B3: 4.60397
Sterimol/B4: 5.79861	Sterimol/L: 14.6811

Surface and Volume Properties
Accessible surface: 527.175	Positive charged surface: 371.69	Negative charged surface: 155.485	Volume: 271.5
Hydrophobic surface: 300.311	Hydrophilic surface: 226.864

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03840627
PUBCHEM-ZINC06692940