MMsINC Database Search


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MMsINC code: MMs00575156

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(O)CC

InChI:

InChI=1/C16H16BrNO2/c1-2-15(19)12-8-4-6-10-14(12)18-16(20)11-7-3-5-9-13(11)17/h3-10,15,19H,2H2,1H3,(H,18,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5253 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.74526	SlogP: 4.2403	Reactive groups: 0

Topological Properties
Globularity: 0.042656	Sterimol/B1: 2.11345	Sterimol/B2: 2.60439	Sterimol/B3: 3.56188
Sterimol/B4: 8.96714	Sterimol/L: 13.5028

Surface and Volume Properties
Accessible surface: 514.508	Positive charged surface: 249.839	Negative charged surface: 264.669	Volume: 282.875
Hydrophobic surface: 441.91	Hydrophilic surface: 72.598

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.