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MMsINC code: MMs02308645

Type: Neutral
Formula: C₆H₁₁NO₄

SMILES:

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

InChI:

InChI=1/C6H11NO4/c1-3(2-4(8)9)5(7)6(10)11/h3,5H,2,7H2,1H3,(H,8,9)(H,10,11)/t3-,5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.8885 kcal/mol

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

Topological Properties
Globularity: 0.120518	Sterimol/B1: 1.969	Sterimol/B2: 2.78498	Sterimol/B3: 3.04879
Sterimol/B4: 5.59457	Sterimol/L: 10.776

Surface and Volume Properties
Accessible surface: 333.291	Positive charged surface: 217.566	Negative charged surface: 115.725	Volume: 143.875
Hydrophobic surface: 89.7331	Hydrophilic surface: 243.5579

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02308646
NCID-ZINC01672628