MMsINC Database Search


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MMsINC code: MMs03783029

Type: Ionized
Formula: C₉H₈Br₂NO₃-

SMILES:

Brc1c(Br)c(O)ccc1CC(N)C(=O)[O-]

InChI:

InChI=1/C9H9Br2NO3/c10-7-4(3-5(12)9(14)15)1-2-6(13)8(7)11/h1-2,5,13H,3,12H2,(H,14,15)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2298 kcal/mol

Physical Properties
Molecular Weight: 337.975 g/mol	logS: -3.18639	SlogP: 0.53687	Reactive groups: 0

Topological Properties
Globularity: 0.0928605	Sterimol/B1: 2.53215	Sterimol/B2: 2.96102	Sterimol/B3: 3.52082
Sterimol/B4: 6.25775	Sterimol/L: 12.1678

Surface and Volume Properties
Accessible surface: 421.144	Positive charged surface: 151.316	Negative charged surface: 269.828	Volume: 218.625
Hydrophobic surface: 260.053	Hydrophilic surface: 161.091

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03783028
PUBCHEM-ZINC06525002