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MMsINC code: MMs03953831

Type: Ionized
Formula: C₁₆H₁₃BrNO₅-

SMILES:

Brc1ccccc1C(=O)Nc1cc(OC)c(OC)cc1C(=O)[O-]

InChI:

InChI=1/C16H14BrNO5/c1-22-13-7-10(16(20)21)12(8-14(13)23-2)18-15(19)9-5-3-4-6-11(9)17/h3-8H,1-2H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5927 kcal/mol

Physical Properties
Molecular Weight: 379.186 g/mol	logS: -4.77587	SlogP: 2.0821	Reactive groups: 0

Topological Properties
Globularity: 0.04709	Sterimol/B1: 3.50942	Sterimol/B2: 4.14843	Sterimol/B3: 4.30149
Sterimol/B4: 7.02615	Sterimol/L: 16.3323

Surface and Volume Properties
Accessible surface: 565.547	Positive charged surface: 312.845	Negative charged surface: 252.703	Volume: 302.625
Hydrophobic surface: 455.06	Hydrophilic surface: 110.487

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

MMs03953830
VITASM-ZINC04600601