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MMsINC code: MMs02173993

Type: Neutral
Formula: C₈H₄Cl₂O₄

SMILES:

Clc1cc(cc(Cl)c1C(O)=O)C(O)=O

InChI:

InChI=1/C8H4Cl2O4/c9-4-1-3(7(11)12)2-5(10)6(4)8(13)14/h1-2H,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.9971 kcal/mol

Physical Properties
Molecular Weight: 235.022 g/mol	logS: -2.79226	SlogP: 2.3898	Reactive groups: 0

Topological Properties
Globularity: 0.028008	Sterimol/B1: 2.7374	Sterimol/B2: 3.00047	Sterimol/B3: 3.40373
Sterimol/B4: 6.10189	Sterimol/L: 11.7202

Surface and Volume Properties
Accessible surface: 376.39	Positive charged surface: 129.997	Negative charged surface: 246.394	Volume: 171.75
Hydrophobic surface: 196.927	Hydrophilic surface: 179.463

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02173994
MAYBRIDGE-ZINC04390302