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ACROSORGANICS-ZINC00159786

MMsINC code: MMs00005894

Type: Neutral
Formula: C₇H₄Cl₂O₂

SMILES:

Clc1ccc(Cl)cc1C(O)=O

InChI:

InChI=1/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8026 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 191.013 g/mol	logS: -2.82286	SlogP: 2.6916	Reactive groups: 0

Topological Properties
Globularity: 2.34769e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09857	Sterimol/B3: 4.75112
Sterimol/B4: 4.88892	Sterimol/L: 9.80281

Surface and Volume Properties
Accessible surface: 331.605	Positive charged surface: 119.766	Negative charged surface: 211.838	Volume: 148.5
Hydrophobic surface: 245.334	Hydrophilic surface: 86.271

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

MMs00005895
ACROSORGANICS-ZINC00159786