MMsINC Database Search


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MMsINC code: MMs00676389

Type: Ionized
Formula: C₁₈H₁₃BrNO₂-

SMILES:

Brc1cc2c(nc(cc2C(=O)[O-])-c2cc(ccc2C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8884 kcal/mol

Physical Properties
Molecular Weight: 355.211 g/mol	logS: -6.63668	SlogP: 3.64464	Reactive groups: 0

Topological Properties
Globularity: 0.100047	Sterimol/B1: 2.3145	Sterimol/B2: 3.64607	Sterimol/B3: 5.29818
Sterimol/B4: 6.10988	Sterimol/L: 15.9609

Surface and Volume Properties
Accessible surface: 548.515	Positive charged surface: 231.071	Negative charged surface: 309.315	Volume: 299.625
Hydrophobic surface: 454.442	Hydrophilic surface: 94.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs00676388
CHEMBRIDGE-ZINC01162317