MMsINC Database Search


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MMsINC code: MMs00666006

Type: Neutral
Formula: C₁₆H₁₆BrNO₃

SMILES:

Brc1cc(CO)c(OCC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C16H16BrNO3/c17-14-6-7-15(13(8-14)10-19)21-11-16(20)18-9-12-4-2-1-3-5-12/h1-8,19H,9-11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9276 kcal/mol

Physical Properties
Molecular Weight: 350.212 g/mol	logS: -4.23714	SlogP: 3.1694	Reactive groups: 0

Topological Properties
Globularity: 0.0394586	Sterimol/B1: 3.61688	Sterimol/B2: 3.62313	Sterimol/B3: 4.21883
Sterimol/B4: 5.29783	Sterimol/L: 18.0832

Surface and Volume Properties
Accessible surface: 585.252	Positive charged surface: 316.529	Negative charged surface: 268.723	Volume: 295.375
Hydrophobic surface: 474.28	Hydrophilic surface: 110.972

Pharmacophoric Properties
Hydrogen bond donors: 2	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.