MMsINC Database Search


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MMsINC code: MMs00793746

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)CC(=O)Nc1ccccc1C(O)=O

InChI:

InChI=1/C15H12BrNO3/c16-11-7-5-10(6-8-11)9-14(18)17-13-4-2-1-3-12(13)15(19)20/h1-8H,9H2,(H,17,18)(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.845 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.47613	SlogP: 3.32847	Reactive groups: 0

Topological Properties
Globularity: 0.0750657	Sterimol/B1: 3.09534	Sterimol/B2: 3.46351	Sterimol/B3: 4.0483
Sterimol/B4: 6.46924	Sterimol/L: 15.6771

Surface and Volume Properties
Accessible surface: 523.512	Positive charged surface: 254.888	Negative charged surface: 268.624	Volume: 269.5
Hydrophobic surface: 411.074	Hydrophilic surface: 112.438

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00793747
CHEMBRIDGE-ZINC04823864