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MMsINC code: MMs00789534

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1cc(C(O)=O)c(OCC(=O)NCCc2ccccc2)cc1

InChI:

InChI=1/C17H16BrNO4/c18-13-6-7-15(14(10-13)17(21)22)23-11-16(20)19-9-8-12-4-2-1-3-5-12/h1-7,10H,8-9,11H2,(H,19,20)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3431 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -4.49699	SlogP: 2.88497	Reactive groups: 0

Topological Properties
Globularity: 0.0314151	Sterimol/B1: 3.61697	Sterimol/B2: 3.62149	Sterimol/B3: 4.63232
Sterimol/B4: 5.21335	Sterimol/L: 20.0452

Surface and Volume Properties
Accessible surface: 610.816	Positive charged surface: 321.171	Negative charged surface: 289.645	Volume: 315.375
Hydrophobic surface: 470.677	Hydrophilic surface: 140.139

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

MMs00789535
CHEMBRIDGE-ZINC04811013