MMsINC Database Search


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MMsINC code: MMs02611194

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)COc1nc(ccc1)-c1ccc(OC)cc1

InChI:

InChI=1/C19H16BrNO2/c1-22-17-11-7-15(8-12-17)18-3-2-4-19(21-18)23-13-14-5-9-16(20)10-6-14/h2-12H,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8801 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -5.79223	SlogP: 5.3651	Reactive groups: 0

Topological Properties
Globularity: 0.0358953	Sterimol/B1: 2.67261	Sterimol/B2: 3.61705	Sterimol/B3: 3.62037
Sterimol/B4: 7.91308	Sterimol/L: 19.6137

Surface and Volume Properties
Accessible surface: 610.857	Positive charged surface: 315.202	Negative charged surface: 290.247	Volume: 322.5
Hydrophobic surface: 571.004	Hydrophilic surface: 39.853

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.