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PUBCHEM-ZINC02957459

MMsINC code: MMs02966694

Type: Ionized
Formula: C₂₃H₁₆BrN₂O₄-

SMILES:

Brc1ccccc1C(=O)N\C(=C/c1ccccc1)\C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C23H17BrN2O4/c24-19-12-5-4-11-18(19)21(27)26-20(13-15-7-2-1-3-8-15)22(28)25-17-10-6-9-16(14-17)23(29)30/h1-14H,(H,25,28)(H,26,27)(H,29,30)/p-1/b20-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.1719 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 464.295 g/mol	logS: -7.18695	SlogP: 3.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0562405	Sterimol/B1: 2.27858	Sterimol/B2: 3.5826	Sterimol/B3: 4.77993
Sterimol/B4: 9.51032	Sterimol/L: 17.3949

Surface and Volume Properties
Accessible surface: 672.507	Positive charged surface: 311.993	Negative charged surface: 360.514	Volume: 391.875
Hydrophobic surface: 538.94	Hydrophilic surface: 133.567

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs02966693
PUBCHEM-ZINC02957459