MMsINC Database Search


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MMsINC code: MMs01904704

Type: Neutral
Formula: C₁₉H₁₆BrNO₂

SMILES:

Brc1ccc(cc1)C(=O)\C=C\c1c2cc(OC)ccc2n(c1)C

InChI:

InChI=1/C19H16BrNO2/c1-21-12-14(17-11-16(23-2)8-9-18(17)21)5-10-19(22)13-3-6-15(20)7-4-13/h3-12H,1-2H3/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2322 kcal/mol

Physical Properties
Molecular Weight: 370.246 g/mol	logS: -5.28819	SlogP: 5.2047	Reactive groups: 1

Topological Properties
Globularity: 0.00407771	Sterimol/B1: 2.00042	Sterimol/B2: 2.38523	Sterimol/B3: 2.51227
Sterimol/B4: 8.24645	Sterimol/L: 19.1307

Surface and Volume Properties
Accessible surface: 600.838	Positive charged surface: 305.765	Negative charged surface: 289.234	Volume: 323.375
Hydrophobic surface: 540.275	Hydrophilic surface: 60.563

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.