MMsINC Database Search


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MMsINC code: MMs00183137

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(OCC(=O)NCc2ccccc2OC)cc1C

InChI:

InChI=1/C17H18BrNO3/c1-12-9-14(7-8-15(12)18)22-11-17(20)19-10-13-5-3-4-6-16(13)21-2/h3-9H,10-11H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9695 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.67697	SlogP: 3.72772	Reactive groups: 0

Topological Properties
Globularity: 0.0638306	Sterimol/B1: 2.76818	Sterimol/B2: 4.1733	Sterimol/B3: 5.05783
Sterimol/B4: 5.08346	Sterimol/L: 18.0995

Surface and Volume Properties
Accessible surface: 607.043	Positive charged surface: 351.884	Negative charged surface: 255.159	Volume: 313.125
Hydrophobic surface: 542.462	Hydrophilic surface: 64.581

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.