MMsINC Database Search


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MMsINC code: MMs00692093

Type: Neutral
Formula: C₁₃H₈BrIO₂

SMILES:

Ic1ccc(OC(=O)c2ccc(Br)cc2)cc1

InChI:

InChI=1/C13H8BrIO2/c14-10-3-1-9(2-4-10)13(16)17-12-7-5-11(15)6-8-12/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7379 kcal/mol

Physical Properties
Molecular Weight: 403.013 g/mol	logS: -5.58085	SlogP: 4.2729	Reactive groups: 0

Topological Properties
Globularity: 0.0605021	Sterimol/B1: 2.35895	Sterimol/B2: 2.41504	Sterimol/B3: 3.86715
Sterimol/B4: 4.61053	Sterimol/L: 17.5359

Surface and Volume Properties
Accessible surface: 502.309	Positive charged surface: 164.536	Negative charged surface: 337.773	Volume: 254.625
Hydrophobic surface: 472.687	Hydrophilic surface: 29.622

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: no related molecules available.