MMsINC Database Search


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MMsINC code: MMs00517722

Type: Ionized
Formula: C₁₆H₈BrClNO₂-

SMILES:

Brc1cc2c(nc(cc2C(=O)[O-])-c2ccc(Cl)cc2)cc1

InChI:

InChI=1/C16H9BrClNO2/c17-10-3-6-14-12(7-10)13(16(20)21)8-15(19-14)9-1-4-11(18)5-2-9/h1-8H,(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.9904 kcal/mol

Physical Properties
Molecular Weight: 361.602 g/mol	logS: -6.42313	SlogP: 3.6812	Reactive groups: 0

Topological Properties
Globularity: 0.0202842	Sterimol/B1: 2.47937	Sterimol/B2: 3.12095	Sterimol/B3: 3.27428
Sterimol/B4: 6.70524	Sterimol/L: 16.9529

Surface and Volume Properties
Accessible surface: 519.668	Positive charged surface: 159.867	Negative charged surface: 351.036	Volume: 278.375
Hydrophobic surface: 421.111	Hydrophilic surface: 98.557

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:

MMs00517721
CHEMBLOCK-ZINC01230417