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ALFAAESAR-ZINC01713271

MMsINC code: MMs00022044

Type: Neutral
Formula: C₈H₇ClO₂

SMILES:

ClCc1ccc(cc1)C(O)=O

InChI:

InChI=1/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.5185 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 170.595 g/mol	logS: -2.09312	SlogP: 2.39	Reactive groups: 1

Topological Properties
Globularity: 0.0311393	Sterimol/B1: 2.11995	Sterimol/B2: 2.55984	Sterimol/B3: 3.66672
Sterimol/B4: 4.84865	Sterimol/L: 11.4435

Surface and Volume Properties
Accessible surface: 339.952	Positive charged surface: 163.094	Negative charged surface: 176.858	Volume: 150.5
Hydrophobic surface: 166.879	Hydrophilic surface: 173.073

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

MMs00022045
ALFAAESAR-ZINC01713271