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MMsINC code: MMs02846838

Type: Neutral
Formula: C₁₂H₁₆BrNO₂

SMILES:

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

InChI:

InChI=1/C12H16BrNO2/c1-7(2)6-14-12(16)10-5-9(13)4-8(3)11(10)15/h4-5,7,15H,6H2,1-3H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0056 kcal/mol

Physical Properties
Molecular Weight: 286.169 g/mol	logS: -3.15067	SlogP: 2.84892	Reactive groups: 0

Topological Properties
Globularity: 0.0365124	Sterimol/B1: 2.86346	Sterimol/B2: 3.07813	Sterimol/B3: 3.24403
Sterimol/B4: 6.87719	Sterimol/L: 14.4773

Surface and Volume Properties
Accessible surface: 485.052	Positive charged surface: 267.917	Negative charged surface: 217.134	Volume: 244.625
Hydrophobic surface: 374.584	Hydrophilic surface: 110.468

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.