MMsINC Database Search


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MMsINC code: MMs02859672

Type: Neutral
Formula: C₁₁H₁₂BrNO₂

SMILES:

Brc1cc(C(=O)NC2CC2)c(O)c(c1)C

InChI:

InChI=1/C11H12BrNO2/c1-6-4-7(12)5-9(10(6)14)11(15)13-8-2-3-8/h4-5,8,14H,2-3H2,1H3,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6008 kcal/mol

Physical Properties
Molecular Weight: 270.126 g/mol	logS: -2.9723	SlogP: 2.35532	Reactive groups: 0

Topological Properties
Globularity: 0.0347009	Sterimol/B1: 2.66882	Sterimol/B2: 2.96981	Sterimol/B3: 3.03481
Sterimol/B4: 6.98514	Sterimol/L: 13.1243

Surface and Volume Properties
Accessible surface: 449.346	Positive charged surface: 230.967	Negative charged surface: 218.379	Volume: 219.375
Hydrophobic surface: 334.803	Hydrophilic surface: 114.543

Pharmacophoric Properties
Hydrogen bond donors: 2	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.