MMsINC Database Search


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MMsINC code: MMs00721019

Type: Neutral
Formula: C₁₂H₁₆BrNO₂

SMILES:

Brc1ccc(OCC(=O)NC(CC)C)cc1

InChI:

InChI=1/C12H16BrNO2/c1-3-9(2)14-12(15)8-16-11-6-4-10(13)5-7-11/h4-7,9H,3,8H2,1-2H3,(H,14,15)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4936 kcal/mol

Physical Properties
Molecular Weight: 286.169 g/mol	logS: -3.55441	SlogP: 2.7426	Reactive groups: 0

Topological Properties
Globularity: 0.0579557	Sterimol/B1: 2.26643	Sterimol/B2: 2.47174	Sterimol/B3: 4.45807
Sterimol/B4: 5.54734	Sterimol/L: 16.1969

Surface and Volume Properties
Accessible surface: 497.948	Positive charged surface: 269.128	Negative charged surface: 228.82	Volume: 248
Hydrophobic surface: 408.779	Hydrophilic surface: 89.169

Pharmacophoric Properties
Hydrogen bond donors: 1	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.