MMsINC Database Search


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MMsINC code: MMs02371288

Type: Ionized
Formula: C₁₃H₁₃BrNO₂-

SMILES:

Brc1cc2c([nH]c(C)c2CCCC(=O)[O-])cc1

InChI:

InChI=1/C13H14BrNO2/c1-8-10(3-2-4-13(16)17)11-7-9(14)5-6-12(11)15-8/h5-7,15H,2-4H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.0666 kcal/mol

Physical Properties
Molecular Weight: 295.156 g/mol	logS: -3.45357	SlogP: 2.31139	Reactive groups: 0

Topological Properties
Globularity: 0.0787997	Sterimol/B1: 2.31068	Sterimol/B2: 3.00646	Sterimol/B3: 3.95954
Sterimol/B4: 9.25479	Sterimol/L: 13.7883

Surface and Volume Properties
Accessible surface: 484.02	Positive charged surface: 223.638	Negative charged surface: 255.979	Volume: 242.875
Hydrophobic surface: 358.442	Hydrophilic surface: 125.578

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02371287
NCID-ZINC01848245