MMsINC Database Search


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MMsINC code: MMs01375630

Type: Neutral
Formula: C₂₁H₁₆BrNO₃

SMILES:

Brc1ccc(cc1)C(OCC(=O)Nc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C21H16BrNO3/c22-17-12-10-16(11-13-17)21(25)26-14-20(24)23-19-9-5-4-8-18(19)15-6-2-1-3-7-15/h1-13H,14H2,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.559 kcal/mol

Physical Properties
Molecular Weight: 410.267 g/mol	logS: -7.27981	SlogP: 4.9116	Reactive groups: 0

Topological Properties
Globularity: 0.0242652	Sterimol/B1: 2.53314	Sterimol/B2: 2.66885	Sterimol/B3: 3.66491
Sterimol/B4: 9.34621	Sterimol/L: 18.9845

Surface and Volume Properties
Accessible surface: 648.32	Positive charged surface: 302.315	Negative charged surface: 342.048	Volume: 351.75
Hydrophobic surface: 573.412	Hydrophilic surface: 74.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.