MMsINC Database Search


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MMsINC code: MMs01535256

Type: Neutral
Formula: C₁₂H₁₂BrNO₂

SMILES:

BrCC(=O)c1ccc(N2CCCC2=O)cc1

InChI:

InChI=1/C12H12BrNO2/c13-8-11(15)9-3-5-10(6-4-9)14-7-1-2-12(14)16/h3-6H,1-2,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2833 kcal/mol

Physical Properties
Molecular Weight: 282.137 g/mol	logS: -3.11195	SlogP: 2.391	Reactive groups: 1

Topological Properties
Globularity: 0.0234189	Sterimol/B1: 2.47382	Sterimol/B2: 2.54312	Sterimol/B3: 3.01455
Sterimol/B4: 5.5923	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 449.107	Positive charged surface: 231.656	Negative charged surface: 217.452	Volume: 229
Hydrophobic surface: 289.495	Hydrophilic surface: 159.612

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.