MMsINC Database Search


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MMsINC code: MMs00726895

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(OC(C(=O)NCc2ccccc2OC)C)cc1

InChI:

InChI=1/C17H18BrNO3/c1-12(22-15-9-7-14(18)8-10-15)17(20)19-11-13-5-3-4-6-16(13)21-2/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.651 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.84371	SlogP: 3.8078	Reactive groups: 0

Topological Properties
Globularity: 0.076932	Sterimol/B1: 2.49027	Sterimol/B2: 2.62348	Sterimol/B3: 4.90473
Sterimol/B4: 6.95702	Sterimol/L: 17.8477

Surface and Volume Properties
Accessible surface: 599.53	Positive charged surface: 331.937	Negative charged surface: 267.593	Volume: 314.75
Hydrophobic surface: 526.796	Hydrophilic surface: 72.734

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.