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MMsINC code: MMs02839000

Type: Ionized
Formula: C₁₀H₅ClO₅-2

SMILES:

Clc1cc(ccc1O)C=C(C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C10H7ClO5/c11-7-4-5(1-2-8(7)12)3-6(9(13)14)10(15)16/h1-4,12H,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6354 kcal/mol

Physical Properties
Molecular Weight: 240.598 g/mol	logS: -2.75877	SlogP: -1.0712	Reactive groups: 0

Topological Properties
Globularity: 0.0788878	Sterimol/B1: 2.39792	Sterimol/B2: 3.11726	Sterimol/B3: 4.56832
Sterimol/B4: 5.18243	Sterimol/L: 12.4346

Surface and Volume Properties
Accessible surface: 400.622	Positive charged surface: 126.971	Negative charged surface: 273.651	Volume: 188
Hydrophobic surface: 192.941	Hydrophilic surface: 207.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs02838999
PUBCHEM-ZINC01995853