MMsINC Database Search


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MMsINC code: MMs02793473

Type: Neutral
Formula: C₁₉H₂₂BrNO₃

SMILES:

Brc1cc(OC)c(OC)cc1CCC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C19H22BrNO3/c1-13(14-7-5-4-6-8-14)21-19(22)10-9-15-11-17(23-2)18(24-3)12-16(15)20/h4-8,11-13H,9-10H2,1-3H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.9318 kcal/mol

Physical Properties
Molecular Weight: 392.293 g/mol	logS: -4.76066	SlogP: 4.37177	Reactive groups: 0

Topological Properties
Globularity: 0.0612646	Sterimol/B1: 2.63982	Sterimol/B2: 3.91745	Sterimol/B3: 4.46342
Sterimol/B4: 6.88365	Sterimol/L: 18.1457

Surface and Volume Properties
Accessible surface: 653.925	Positive charged surface: 404.627	Negative charged surface: 249.298	Volume: 346.75
Hydrophobic surface: 583.113	Hydrophilic surface: 70.812

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.