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MMsINC code: MMs03855399

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

OC(=O)C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C6H11NO4/c1-6(2,5(10)11)3(7)4(8)9/h3H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.1848 kcal/mol

Physical Properties
Molecular Weight: 161.157 g/mol	logS: 0.44096	SlogP: -0.4909	Reactive groups: 0

Topological Properties
Globularity: 0.35348	Sterimol/B1: 1.969	Sterimol/B2: 3.69512	Sterimol/B3: 3.997
Sterimol/B4: 4.72905	Sterimol/L: 9.68782

Surface and Volume Properties
Accessible surface: 321.411	Positive charged surface: 205.45	Negative charged surface: 115.961	Volume: 143.5
Hydrophobic surface: 86.9555	Hydrophilic surface: 234.4555

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03855400
PUBCHEM-ZINC06762070