MMsINC Database Search


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MMsINC code: MMs01973603

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1ccccc1C(=O)Nc1cc(C(C)C)c(O)cc1C

InChI:

InChI=1/C17H18BrNO2/c1-10(2)13-9-15(11(3)8-16(13)20)19-17(21)12-6-4-5-7-14(12)18/h4-10,20H,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1131 kcal/mol

Physical Properties
Molecular Weight: 348.24 g/mol	logS: -5.43469	SlogP: 4.83882	Reactive groups: 0

Topological Properties
Globularity: 0.0603251	Sterimol/B1: 2.23343	Sterimol/B2: 3.16798	Sterimol/B3: 4.05731
Sterimol/B4: 8.7058	Sterimol/L: 14.627

Surface and Volume Properties
Accessible surface: 543.682	Positive charged surface: 296.507	Negative charged surface: 247.175	Volume: 301.125
Hydrophobic surface: 447.342	Hydrophilic surface: 96.34

Pharmacophoric Properties
Hydrogen bond donors: 2	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.