MMsINC Database Search


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MMsINC code: MMs01618496

Type: Neutral
Formula: C₁₇H₁₈BrNO₃

SMILES:

Brc1ccc(OCC(=O)NC(C)c2ccccc2OC)cc1

InChI:

InChI=1/C17H18BrNO3/c1-12(15-5-3-4-6-16(15)21-2)19-17(20)11-22-14-9-7-13(18)8-10-14/h3-10,12H,11H2,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4139 kcal/mol

Physical Properties
Molecular Weight: 364.239 g/mol	logS: -4.84371	SlogP: 3.8094	Reactive groups: 0

Topological Properties
Globularity: 0.0477453	Sterimol/B1: 2.14073	Sterimol/B2: 3.40456	Sterimol/B3: 5.57417
Sterimol/B4: 6.19944	Sterimol/L: 18.59

Surface and Volume Properties
Accessible surface: 599.698	Positive charged surface: 331.121	Negative charged surface: 268.578	Volume: 313.875
Hydrophobic surface: 533.526	Hydrophilic surface: 66.172

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.