MMsINC Database Search


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MMsINC code: MMs03351955

Type: Neutral
Formula: C₁₇H₁₈BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(C)c(O)cc1C(C)C

InChI:

InChI=1/C17H18BrNO2/c1-10(2)14-9-16(20)11(3)8-15(14)19-17(21)12-4-6-13(18)7-5-12/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)=80.2728 kcal/mol

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

Topological Properties
Globularity: 0.0646291	Sterimol/B1: 2.06155	Sterimol/B2: 3.10616	Sterimol/B3: 4.02127
Sterimol/B4: 8.81467	Sterimol/L: 16.2521

Surface and Volume Properties
Accessible surface: 559.114	Positive charged surface: 287.896	Negative charged surface: 271.219	Volume: 303.25
Hydrophobic surface: 442.865	Hydrophilic surface: 116.249

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.