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MMsINC code: MMs00728612

Type: Ionized
Formula: C₁₇H₁₅BrNO₃-

SMILES:

Brc1cc(CNc2cc(ccc2)C(=O)[O-])c(OCC=C)cc1

InChI:

InChI=1/C17H16BrNO3/c1-2-8-22-16-7-6-14(18)9-13(16)11-19-15-5-3-4-12(10-15)17(20)21/h2-7,9-10,19H,1,8,11H2,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5516 kcal/mol

Physical Properties
Molecular Weight: 361.215 g/mol	logS: -4.81609	SlogP: 3.2559	Reactive groups: 0

Topological Properties
Globularity: 0.116694	Sterimol/B1: 2.46318	Sterimol/B2: 4.08971	Sterimol/B3: 4.70021
Sterimol/B4: 11.4982	Sterimol/L: 14.5237

Surface and Volume Properties
Accessible surface: 600.371	Positive charged surface: 274.574	Negative charged surface: 325.797	Volume: 309.125
Hydrophobic surface: 433.195	Hydrophilic surface: 167.176

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

MMs00728611
CHEMBRIDGE-ZINC02862089