MMsINC Database Search


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MMsINC code: MMs00599474

Type: Neutral
Formula: C₁₅H₁₂BrNO₃

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(OC)=O

InChI:

InChI=1/C15H12BrNO3/c1-20-15(19)12-4-2-3-5-13(12)17-14(18)10-6-8-11(16)9-7-10/h2-9H,1H3,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.2837 kcal/mol

Physical Properties
Molecular Weight: 334.169 g/mol	logS: -4.82699	SlogP: 3.488	Reactive groups: 0

Topological Properties
Globularity: 0.0339128	Sterimol/B1: 2.03807	Sterimol/B2: 2.37773	Sterimol/B3: 3.12593
Sterimol/B4: 8.97919	Sterimol/L: 15.1393

Surface and Volume Properties
Accessible surface: 520.817	Positive charged surface: 272.98	Negative charged surface: 247.837	Volume: 271
Hydrophobic surface: 461.855	Hydrophilic surface: 58.962

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.