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MMsINC code: MMs03017929

Type: Ionized
Formula: C₅H₇ClNO₄-

SMILES:

ClC(C([NH3+])C(=O)[O-])CC(=O)[O-]

InChI:

InChI=1/C5H8ClNO4/c6-2(1-3(8)9)4(7)5(10)11/h2,4H,1,7H2,(H,8,9)(H,10,11)/p-1/t2-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.17458 kcal/mol

Physical Properties
Molecular Weight: 180.567 g/mol	logS: -0.41729	SlogP: -3.4859	Reactive groups: 1

Topological Properties
Globularity: 0.1515	Sterimol/B1: 2.63708	Sterimol/B2: 2.90568	Sterimol/B3: 4.39871
Sterimol/B4: 4.49689	Sterimol/L: 10.4192

Surface and Volume Properties
Accessible surface: 322.671	Positive charged surface: 135.423	Negative charged surface: 187.248	Volume: 139
Hydrophobic surface: 50.6224	Hydrophilic surface: 272.0486

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 1
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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Parent related molecule:

MMs03017928
PUBCHEM-ZINC03589706