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MMsINC code: MMs02846839

Type: Neutral
Formula: C₁₂H₁₆BrNO₂

SMILES:

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

InChI:

InChI=1/C12H16BrNO2/c1-3-4-5-14-12(16)10-7-9(13)6-8(2)11(10)15/h6-7,15H,3-5H2,1-2H3,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8917 kcal/mol

Physical Properties
Molecular Weight: 286.169 g/mol	logS: -3.46412	SlogP: 2.99302	Reactive groups: 0

Topological Properties
Globularity: 0.0178147	Sterimol/B1: 2.39812	Sterimol/B2: 2.62586	Sterimol/B3: 4.30738
Sterimol/B4: 5.65727	Sterimol/L: 15.7583

Surface and Volume Properties
Accessible surface: 499.878	Positive charged surface: 286.658	Negative charged surface: 213.22	Volume: 244.375
Hydrophobic surface: 403.645	Hydrophilic surface: 96.233

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.