MMsINC Database Search


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MMsINC code: MMs01727941

Type: Ionized
Formula: C₉H₈BrO₂-

SMILES:

BrC(CC(=O)[O-])c1ccccc1

InChI:

InChI=1/C9H9BrO2/c10-8(6-9(11)12)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,11,12)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.0385 kcal/mol

Physical Properties
Molecular Weight: 228.065 g/mol	logS: -2.59018	SlogP: 1.3581	Reactive groups: 1

Topological Properties
Globularity: 0.0763691	Sterimol/B1: 2.68236	Sterimol/B2: 3.5809	Sterimol/B3: 4.01306
Sterimol/B4: 4.75073	Sterimol/L: 11.8193

Surface and Volume Properties
Accessible surface: 379.552	Positive charged surface: 147.912	Negative charged surface: 231.641	Volume: 176.5
Hydrophobic surface: 213.746	Hydrophilic surface: 165.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01727940
FRINTON-ZINC01733932