MMsINC Database Search


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MMsINC code: MMs00005683

Type: Neutral
Formula: C₉H₉BrO

SMILES:

BrC(C(=O)c1ccccc1)C

InChI:

InChI=1/C9H9BrO/c1-7(10)9(11)8-5-3-2-4-6-8/h2-7H,1H3/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.2782 kcal/mol

Physical Properties
Molecular Weight: 213.074 g/mol	logS: -3.11053	SlogP: 3.0726	Reactive groups: 0

Topological Properties
Globularity: 0.0824465	Sterimol/B1: 2.14544	Sterimol/B2: 3.4069	Sterimol/B3: 4.34285
Sterimol/B4: 4.46569	Sterimol/L: 11.2094

Surface and Volume Properties
Accessible surface: 358.022	Positive charged surface: 154.067	Negative charged surface: 203.955	Volume: 173.125
Hydrophobic surface: 228.011	Hydrophilic surface: 130.011

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.