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MMsINC code: MMs00764924

Type: Neutral
Formula: C₁₈H₁₄BrNO₂

SMILES:

Brc1cc2c(nc(-c3ccc(cc3)C)c(C)c2C(O)=O)cc1

InChI:

InChI=1/C18H14BrNO2/c1-10-3-5-12(6-4-10)17-11(2)16(18(21)22)14-9-13(19)7-8-15(14)20-17/h3-9H,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3333 kcal/mol

Physical Properties
Molecular Weight: 356.219 g/mol	logS: -6.06278	SlogP: 4.97934	Reactive groups: 0

Topological Properties
Globularity: 0.0316075	Sterimol/B1: 2.7613	Sterimol/B2: 3.04406	Sterimol/B3: 4.52927
Sterimol/B4: 5.5658	Sterimol/L: 16.5747

Surface and Volume Properties
Accessible surface: 553.114	Positive charged surface: 244.291	Negative charged surface: 299.796	Volume: 299
Hydrophobic surface: 452.361	Hydrophilic surface: 100.753

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00764925
CHEMBRIDGE-ZINC04179868