MMsINC Database Search


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MMsINC code: MMs00624721

Type: Neutral
Formula: C₁₆H₁₄BrNO₃

SMILES:

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

InChI:

InChI=1/C16H14BrNO3/c17-14-6-7-15(13(8-14)10-19)21-11-16(20)18-9-12-4-2-1-3-5-12/h1-8,10H,9,11H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2391 kcal/mol

Physical Properties
Molecular Weight: 348.196 g/mol	logS: -4.47223	SlogP: 3.2232	Reactive groups: 1

Topological Properties
Globularity: 0.0404868	Sterimol/B1: 3.61696	Sterimol/B2: 3.62191	Sterimol/B3: 3.65018
Sterimol/B4: 5.48839	Sterimol/L: 18.1381

Surface and Volume Properties
Accessible surface: 574.033	Positive charged surface: 289.915	Negative charged surface: 284.118	Volume: 290.5
Hydrophobic surface: 454.484	Hydrophilic surface: 119.549

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.