MMsINC Database Search


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MMsINC code: MMs01393074

Type: Neutral
Formula: C₁₆H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)NC(C)c1ccccc1OC

InChI:

InChI=1/C16H16BrNO2/c1-11(14-5-3-4-6-15(14)20-2)18-16(19)12-7-9-13(17)10-8-12/h3-11H,1-2H3,(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.6372 kcal/mol

Physical Properties
Molecular Weight: 334.213 g/mol	logS: -4.76689	SlogP: 4.0442	Reactive groups: 0

Topological Properties
Globularity: 0.0611198	Sterimol/B1: 2.20526	Sterimol/B2: 2.82175	Sterimol/B3: 5.17878
Sterimol/B4: 6.47272	Sterimol/L: 16.363

Surface and Volume Properties
Accessible surface: 541.693	Positive charged surface: 279.189	Negative charged surface: 262.503	Volume: 286.5
Hydrophobic surface: 486.33	Hydrophilic surface: 55.363

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.