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APOLLO-ZINC01732278

MMsINC code: MMs00049931

Type: Neutral
Formula: C₇H₄BrIO₂

SMILES:

Ic1ccc(Br)cc1C(O)=O

InChI:

InChI=1/C7H4BrIO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.503 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 326.915 g/mol	logS: -3.43619	SlogP: 2.7519	Reactive groups: 0

Topological Properties
Globularity: 2.0359e-07	Sterimol/B1: 2.35691	Sterimol/B2: 2.35909	Sterimol/B3: 5.00193
Sterimol/B4: 5.38885	Sterimol/L: 9.76122

Surface and Volume Properties
Accessible surface: 367.124	Positive charged surface: 109.775	Negative charged surface: 257.349	Volume: 173.375
Hydrophobic surface: 287.123	Hydrophilic surface: 80.001

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

MMs00049932
APOLLO-ZINC01732278