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MMsINC code: MMs02311190

Type: Ionized
Formula: C₄H₃ClO₅-2

SMILES:

ClC(C(O)C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C4H5ClO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,(H,7,8)(H,9,10)/p-2/t1-,2+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2753 kcal/mol

Physical Properties
Molecular Weight: 166.516 g/mol	logS: -0.66586	SlogP: -3.1256	Reactive groups: 1

Topological Properties
Globularity: 0.234266	Sterimol/B1: 2.68979	Sterimol/B2: 3.22795	Sterimol/B3: 3.3916
Sterimol/B4: 4.30553	Sterimol/L: 8.8996

Surface and Volume Properties
Accessible surface: 289.462	Positive charged surface: 79.0868	Negative charged surface: 210.376	Volume: 114.375
Hydrophobic surface: 32.2795	Hydrophilic surface: 257.1825

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

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Parent related molecule:

MMs02311189
NCID-ZINC01675899