MMsINC Database Search


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MMsINC code: MMs01246424

Type: Neutral
Formula: C₁₇H₁₆BrNO₄

SMILES:

Brc1ccccc1C(OCC(=O)Nc1ccc(OCC)cc1)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7109 kcal/mol

Physical Properties
Molecular Weight: 378.222 g/mol	logS: -5.23102	SlogP: 3.6433	Reactive groups: 0

Topological Properties
Globularity: 0.0116794	Sterimol/B1: 2.67551	Sterimol/B2: 3.10676	Sterimol/B3: 3.52824
Sterimol/B4: 5.7332	Sterimol/L: 20.3828

Surface and Volume Properties
Accessible surface: 610.359	Positive charged surface: 341.082	Negative charged surface: 269.277	Volume: 313.5
Hydrophobic surface: 507.616	Hydrophilic surface: 102.743

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.