MMsINC Database Search


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MMsINC code: MMs01824985

Type: Neutral
Formula: C₁₉H₂₂BrNO₄

SMILES:

Brc1cc(OC)c(OC)cc1C(NC(=O)C)c1ccc(OCC)cc1

InChI:

InChI=1/C19H22BrNO4/c1-5-25-14-8-6-13(7-9-14)19(21-12(2)22)15-10-17(23-3)18(24-4)11-16(15)20/h6-11,19H,5H2,1-4H3,(H,21,22)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5681 kcal/mol

Physical Properties
Molecular Weight: 408.292 g/mol	logS: -4.87501	SlogP: 4.186	Reactive groups: 0

Topological Properties
Globularity: 0.219391	Sterimol/B1: 4.5495	Sterimol/B2: 4.72621	Sterimol/B3: 6.34618
Sterimol/B4: 8.24499	Sterimol/L: 15.56

Surface and Volume Properties
Accessible surface: 642.965	Positive charged surface: 415.794	Negative charged surface: 227.171	Volume: 356.625
Hydrophobic surface: 555.072	Hydrophilic surface: 87.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.