MMsINC Database Search


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MMsINC code: MMs00044571

Type: Neutral
Formula: C₁₀H₁₁BrO

SMILES:

Brc1cc(c2c(CCC2)c1O)C

InChI:

InChI=1/C10H11BrO/c1-6-5-9(11)10(12)8-4-2-3-7(6)8/h5,12H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.3525 kcal/mol

Physical Properties
Molecular Weight: 227.101 g/mol	logS: -3.63481	SlogP: 2.95176	Reactive groups: 0

Topological Properties
Globularity: 0.0831475	Sterimol/B1: 2.20794	Sterimol/B2: 2.76747	Sterimol/B3: 2.77906
Sterimol/B4: 7.48684	Sterimol/L: 9.36102

Surface and Volume Properties
Accessible surface: 379.887	Positive charged surface: 205.005	Negative charged surface: 174.882	Volume: 184.25
Hydrophobic surface: 342.716	Hydrophilic surface: 37.171

Pharmacophoric Properties
Hydrogen bond donors: 1	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.