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MMsINC code: MMs03068363

Type: Ionized
Formula: C₁₇H₁₃BrNO₃-

SMILES:

Brc1cc(ccc1)-c1[nH]c2c(cc(OC)cc2)c1CC(=O)[O-]

InChI:

InChI=1/C17H14BrNO3/c1-22-12-5-6-15-13(8-12)14(9-16(20)21)17(19-15)10-3-2-4-11(18)7-10/h2-8,19H,9H2,1H3,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1223 kcal/mol

Physical Properties
Molecular Weight: 359.199 g/mol	logS: -5.50205	SlogP: 2.89837	Reactive groups: 0

Topological Properties
Globularity: 0.0753788	Sterimol/B1: 3.90555	Sterimol/B2: 4.51017	Sterimol/B3: 4.76155
Sterimol/B4: 5.39721	Sterimol/L: 16.153

Surface and Volume Properties
Accessible surface: 553.722	Positive charged surface: 274.15	Negative charged surface: 275.502	Volume: 296.375
Hydrophobic surface: 446.501	Hydrophilic surface: 107.221

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

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Parent related molecule:

MMs03068362
PUBCHEM-ZINC03746303