MMsINC Database Search


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MMsINC code: MMs00829845

Type: Ionized
Formula: C₁₂H₁₁BrNO₅-

SMILES:

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

InChI:

InChI=1/C12H12BrNO5/c1-2-19-11(16)6-10(15)14-9-4-3-7(13)5-8(9)12(17)18/h3-5H,2,6H2,1H3,(H,14,15)(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.98299 kcal/mol

Physical Properties
Molecular Weight: 329.126 g/mol	logS: -3.52451	SlogP: 0.7043	Reactive groups: 1

Topological Properties
Globularity: 0.0619745	Sterimol/B1: 2.56165	Sterimol/B2: 3.93848	Sterimol/B3: 4.06643
Sterimol/B4: 5.58465	Sterimol/L: 15.8288

Surface and Volume Properties
Accessible surface: 509.519	Positive charged surface: 229.038	Negative charged surface: 280.481	Volume: 251
Hydrophobic surface: 340.813	Hydrophilic surface: 168.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00829844
CHEMDIV-ZINC00045279