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ALFAAESAR-ZINC00164654

MMsINC code: MMs00020540

Type: Neutral
Formula: C₈H₇ClO₃

SMILES:

Clc1cc(C(O)=O)c(OC)cc1

InChI:

InChI=1/C8H7ClO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4H,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0685 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 186.594 g/mol	logS: -2.13895	SlogP: 2.0468	Reactive groups: 0

Topological Properties
Globularity: 0.0192053	Sterimol/B1: 2.37278	Sterimol/B2: 2.37634	Sterimol/B3: 3.70895
Sterimol/B4: 6.03745	Sterimol/L: 9.45103

Surface and Volume Properties
Accessible surface: 359.284	Positive charged surface: 200.122	Negative charged surface: 159.162	Volume: 158.25
Hydrophobic surface: 264.66	Hydrophilic surface: 94.624

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00020541
ALFAAESAR-ZINC00164654