MMsINC Database Search


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MMsINC code: MMs00810166

Type: Ionized
Formula: C₉H₇BrNO₄-

SMILES:

Brc1cc(C(=O)NCC(=O)[O-])c(O)cc1

InChI:

InChI=1/C9H8BrNO4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2419 kcal/mol

Physical Properties
Molecular Weight: 273.062 g/mol	logS: -2.51574	SlogP: -0.3656	Reactive groups: 0

Topological Properties
Globularity: 0.00918592	Sterimol/B1: 2.37384	Sterimol/B2: 2.37536	Sterimol/B3: 4.9305
Sterimol/B4: 4.94863	Sterimol/L: 13.043

Surface and Volume Properties
Accessible surface: 414.853	Positive charged surface: 162.48	Negative charged surface: 252.373	Volume: 197.125
Hydrophobic surface: 246.589	Hydrophilic surface: 168.264

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00810165
CHEMBRIDGE-ZINC04904533