MMsINC Database Search


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MMsINC code: MMs03193401

Type: Ionized
Formula: C₁₂H₁₃BrNO₃-

SMILES:

Brc1cc(C(=O)[O-])c(NC(=O)C(CC)C)cc1

InChI:

InChI=1/C12H14BrNO3/c1-3-7(2)11(15)14-10-5-4-8(13)6-9(10)12(16)17/h4-7H,3H2,1-2H3,(H,14,15)(H,16,17)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5381 kcal/mol

Physical Properties
Molecular Weight: 299.144 g/mol	logS: -3.83333	SlogP: 1.7972	Reactive groups: 0

Topological Properties
Globularity: 0.05572	Sterimol/B1: 2.2738	Sterimol/B2: 4.09051	Sterimol/B3: 4.2788
Sterimol/B4: 5.1915	Sterimol/L: 15.2851

Surface and Volume Properties
Accessible surface: 471.928	Positive charged surface: 218.682	Negative charged surface: 253.246	Volume: 241.375
Hydrophobic surface: 333.294	Hydrophilic surface: 138.634

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

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:

MMs03193400
PUBCHEM-ZINC05049382