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MMsINC code: MMs01001168

Type: Neutral
Formula: C₁₆H₁₂BrNO₂

SMILES:

Brc1ccc(cc1)Cn1cc(c2c1cccc2)C(O)=O

InChI:

InChI=1/C16H12BrNO2/c17-12-7-5-11(6-8-12)9-18-10-14(16(19)20)13-3-1-2-4-15(13)18/h1-8,10H,9H2,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9245 kcal/mol

Physical Properties
Molecular Weight: 330.181 g/mol	logS: -4.39648	SlogP: 4.4167	Reactive groups: 0

Topological Properties
Globularity: 0.135867	Sterimol/B1: 3.02451	Sterimol/B2: 3.94026	Sterimol/B3: 4.41098
Sterimol/B4: 7.89989	Sterimol/L: 13.5917

Surface and Volume Properties
Accessible surface: 509.933	Positive charged surface: 224.607	Negative charged surface: 279.482	Volume: 273.625
Hydrophobic surface: 394.512	Hydrophilic surface: 115.421

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

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Ions/Tautomers related molecules

MMs01001169
CHEMDIV-ZINC06721549