MMsINC Database Search


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MMsINC code: MMs03067531

Type: Neutral
Formula: C₁₃H₁₆BrNO₂

SMILES:

Brc1cc(ccc1)C(N1CCCC1C(O)=O)C

InChI:

InChI=1/C13H16BrNO2/c1-9(10-4-2-5-11(14)8-10)15-7-3-6-12(15)13(16)17/h2,4-5,8-9,12H,3,6-7H2,1H3,(H,16,17)/t9-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3472 kcal/mol

Physical Properties
Molecular Weight: 298.18 g/mol	logS: -3.22215	SlogP: 3.1546	Reactive groups: 0

Topological Properties
Globularity: 0.17998	Sterimol/B1: 2.19954	Sterimol/B2: 3.64933	Sterimol/B3: 5.25096
Sterimol/B4: 6.69496	Sterimol/L: 12.5077

Surface and Volume Properties
Accessible surface: 470.159	Positive charged surface: 259.076	Negative charged surface: 211.084	Volume: 248.875
Hydrophobic surface: 379.613	Hydrophilic surface: 90.546

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.