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MMsINC code: MMs00482655

Type: Neutral
Formula: C₆H₉NO₆

SMILES:

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

InChI:

InChI=1/C6H9NO6/c7-3(6(12)13)1-2(4(8)9)5(10)11/h2-3H,1,7H2,(H,8,9)(H,10,11)(H,12,13)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.2953 kcal/mol

Physical Properties
Molecular Weight: 191.139 g/mol	logS: 0.77233	SlogP: -1.4262	Reactive groups: 0

Topological Properties
Globularity: 0.229756	Sterimol/B1: 2.6677	Sterimol/B2: 3.09691	Sterimol/B3: 4.22795
Sterimol/B4: 4.60847	Sterimol/L: 10.5268

Surface and Volume Properties
Accessible surface: 353	Positive charged surface: 203.424	Negative charged surface: 149.576	Volume: 152.25
Hydrophobic surface: 39.9026	Hydrophilic surface: 313.0974

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs00482656
BACHEM-ZINC02004604