MMsINC Database Search


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MMsINC code: MMs02648111

Type: Neutral
Formula: C₁₂H₁₆BrNO₂

SMILES:

BrC(CC)C(=O)Nc1ccc(OCC)cc1

InChI:

InChI=1/C12H16BrNO2/c1-3-11(13)12(15)14-9-5-7-10(8-6-9)16-4-2/h5-8,11H,3-4H2,1-2H3,(H,14,15)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5739 kcal/mol

Physical Properties
Molecular Weight: 286.169 g/mol	logS: -3.58707	SlogP: 3.6172	Reactive groups: 0

Topological Properties
Globularity: 0.0317529	Sterimol/B1: 2.63145	Sterimol/B2: 3.00787	Sterimol/B3: 4.64885
Sterimol/B4: 4.78364	Sterimol/L: 16.1504

Surface and Volume Properties
Accessible surface: 497.25	Positive charged surface: 283.354	Negative charged surface: 213.896	Volume: 243.875
Hydrophobic surface: 333.509	Hydrophilic surface: 163.741

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.