MMsINC Database Search


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MMsINC code: MMs00057656

Type: Neutral
Formula: C₉H₉BrO₂

SMILES:

Brc1cc2OCCCOc2cc1

InChI:

InChI=1/C9H9BrO2/c10-7-2-3-8-9(6-7)12-5-1-4-11-8/h2-3,6H,1,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6793 kcal/mol

Physical Properties
Molecular Weight: 229.073 g/mol	logS: -2.92664	SlogP: 2.6104	Reactive groups: 0

Topological Properties
Globularity: 0.0618671	Sterimol/B1: 2.58106	Sterimol/B2: 2.69818	Sterimol/B3: 3.21717
Sterimol/B4: 4.68366	Sterimol/L: 11.4794

Surface and Volume Properties
Accessible surface: 369.085	Positive charged surface: 202.916	Negative charged surface: 166.169	Volume: 176.25
Hydrophobic surface: 347.762	Hydrophilic surface: 21.323

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