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ALFAAESAR-ZINC02149847

MMsINC code: MMs00022621

Type: Neutral
Formula: C₇H₄ClIO₂

SMILES:

Ic1cc(C(O)=O)c(Cl)cc1

InChI:

InChI=1/C7H4ClIO2/c8-6-2-1-4(9)3-5(6)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)=28.4733 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 282.464 g/mol	logS: -3.08009	SlogP: 2.6428	Reactive groups: 0

Topological Properties
Globularity: 2.35004e-07	Sterimol/B1: 2.35769	Sterimol/B2: 2.35831	Sterimol/B3: 4.77048
Sterimol/B4: 5.36969	Sterimol/L: 9.90899

Surface and Volume Properties
Accessible surface: 353.986	Positive charged surface: 114.309	Negative charged surface: 239.678	Volume: 163.875
Hydrophobic surface: 267.715	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

MMs00022622
ALFAAESAR-ZINC02149847