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MMsINC code: MMs02267518

Type: Ionized
Formula: C₅H₆ClNO₄-2

SMILES:

ClC(C(N)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-2/t2-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4875 kcal/mol

Physical Properties
Molecular Weight: 179.559 g/mol	logS: -0.44168	SlogP: -2.7691	Reactive groups: 1

Topological Properties
Globularity: 0.155443	Sterimol/B1: 2.78653	Sterimol/B2: 2.98998	Sterimol/B3: 3.54692
Sterimol/B4: 4.51008	Sterimol/L: 10.8238

Surface and Volume Properties
Accessible surface: 323.272	Positive charged surface: 122.895	Negative charged surface: 200.377	Volume: 139.375
Hydrophobic surface: 50.5824	Hydrophilic surface: 272.6896

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	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

search links for this molecule:

Parent related molecule:

MMs02267517
NCID-ZINC01618877