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MMsINC code: MMs00806981

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)CC(O)=O)c(OCC)cc1

InChI:

InChI=1/C17H16BrNO4/c1-2-23-15-8-5-12(18)10-14(15)17(22)19-13-6-3-11(4-7-13)9-16(20)21/h3-8,10H,2,9H2,1H3,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8256 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.85372	SlogP: 3.72717	Reactive groups: 0

Topological Properties
Globularity: 0.0269313	Sterimol/B1: 2.10356	Sterimol/B2: 2.82616	Sterimol/B3: 3.41256
Sterimol/B4: 10.4047	Sterimol/L: 16.6737

Surface and Volume Properties
Accessible surface: 601.154	Positive charged surface: 326.847	Negative charged surface: 274.306	Volume: 313.25
Hydrophobic surface: 452.257	Hydrophilic surface: 148.897

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00806982
CHEMBRIDGE-ZINC04869141