MMsINC Database Search


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MMsINC code: MMs00018202

Type: Neutral
Formula: C₉H₁₀BrClO

SMILES:

BrCCCOc1ccccc1Cl

InChI:

InChI=1/C9H10BrClO/c10-6-3-7-12-9-5-2-1-4-8(9)11/h1-2,4-5H,3,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.2349 kcal/mol

Physical Properties
Molecular Weight: 249.535 g/mol	logS: -3.46485	SlogP: 3.5038	Reactive groups: 1

Topological Properties
Globularity: 0.0254061	Sterimol/B1: 2.37414	Sterimol/B2: 2.37625	Sterimol/B3: 2.54713
Sterimol/B4: 6.47783	Sterimol/L: 13.8138

Surface and Volume Properties
Accessible surface: 422.378	Positive charged surface: 183.378	Negative charged surface: 239	Volume: 197.375
Hydrophobic surface: 324.711	Hydrophilic surface: 97.667

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.