MMsINC Database Search


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MMsINC code: MMs01238852

Type: Neutral
Formula: C₁₇H₁₄BrNO₂

SMILES:

Brc1ccccc1C(=O)N1CC(CC1=O)c1ccccc1

InChI:

InChI=1/C17H14BrNO2/c18-15-9-5-4-8-14(15)17(21)19-11-13(10-16(19)20)12-6-2-1-3-7-12/h1-9,13H,10-11H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6343 kcal/mol

Physical Properties
Molecular Weight: 344.208 g/mol	logS: -4.63741	SlogP: 3.6054	Reactive groups: 0

Topological Properties
Globularity: 0.102618	Sterimol/B1: 2.96856	Sterimol/B2: 3.51118	Sterimol/B3: 4.07058
Sterimol/B4: 7.01745	Sterimol/L: 14.161

Surface and Volume Properties
Accessible surface: 522.937	Positive charged surface: 246.59	Negative charged surface: 276.346	Volume: 287.125
Hydrophobic surface: 457.589	Hydrophilic surface: 65.348

Pharmacophoric Properties
Hydrogen bond donors: 0	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.