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MMsINC code: MMs00483727

Type: Neutral
Formula: C₁₀H₁₈N₂O₅

SMILES:

OC(=O)C(NC(=O)C(N)CC(C)C)CC(O)=O

InChI:

InChI=1/C10H18N2O5/c1-5(2)3-6(11)9(15)12-7(10(16)17)4-8(13)14/h5-7H,3-4,11H2,1-2H3,(H,12,15)(H,13,14)(H,16,17)/t6-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.6661 kcal/mol

Physical Properties
Molecular Weight: 246.263 g/mol	logS: -0.88749	SlogP: -0.5961	Reactive groups: 0

Topological Properties
Globularity: 0.141911	Sterimol/B1: 2.4832	Sterimol/B2: 4.08342	Sterimol/B3: 5.22154
Sterimol/B4: 5.59761	Sterimol/L: 12.8491

Surface and Volume Properties
Accessible surface: 470.283	Positive charged surface: 304.821	Negative charged surface: 165.462	Volume: 226.25
Hydrophobic surface: 174.603	Hydrophilic surface: 295.68

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	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

MMs00483728
BACHEM-ZINC02556618