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MAYBRIDGE-ZINC00134030

MMsINC code: MMs02137929

Type: Neutral
Formula: C₇H₄ClIO₂

SMILES:

Ic1ccc(Cl)cc1C(O)=O

InChI:

InChI=1/C7H4ClIO2/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)=37.6661 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: 2.21152e-07	Sterimol/B1: 2.35682	Sterimol/B2: 2.35918	Sterimol/B3: 4.74866
Sterimol/B4: 5.44577	Sterimol/L: 9.78096

Surface and Volume Properties
Accessible surface: 351.077	Positive charged surface: 114.566	Negative charged surface: 236.511	Volume: 161.5
Hydrophobic surface: 271.077	Hydrophilic surface: 80

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

MMs02137930
MAYBRIDGE-ZINC00134030