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MMsINC code: MMs03146744

Type: Neutral
Formula: C₁₈H₁₄BrNO₂

SMILES:

Brc1ccc(cc1)-c1nc2c(cc(cc2C)C)c(c1)C(O)=O

InChI:

InChI=1/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/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)=79.726 kcal/mol

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

Topological Properties
Globularity: 0.00744816	Sterimol/B1: 2.50125	Sterimol/B2: 2.51244	Sterimol/B3: 5.18798
Sterimol/B4: 6.54778	Sterimol/L: 16.5879

Surface and Volume Properties
Accessible surface: 553.871	Positive charged surface: 250.534	Negative charged surface: 292.153	Volume: 301
Hydrophobic surface: 448.789	Hydrophilic surface: 105.082

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

MMs03146745
PUBCHEM-ZINC04651885