MMsINC Database Search


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MMsINC code: MMs02250798

Type: Ionized
Formula: C₈H₆BrO₃-

SMILES:

BrCc1cc(C(=O)[O-])c(O)cc1

InChI:

InChI=1/C8H7BrO3/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-3,10H,4H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.058 kcal/mol

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.31987	SlogP: 0.917	Reactive groups: 1

Topological Properties
Globularity: 0.0426927	Sterimol/B1: 2.1362	Sterimol/B2: 3.02332	Sterimol/B3: 3.87526
Sterimol/B4: 5.80948	Sterimol/L: 10.8049

Surface and Volume Properties
Accessible surface: 357.22	Positive charged surface: 133.816	Negative charged surface: 223.404	Volume: 165.5
Hydrophobic surface: 143.78	Hydrophilic surface: 213.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02250797
NCID-ZINC01596845