MMsINC Database Search


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MMsINC code: MMs02344612

Type: Ionized
Formula: C₉H₈BrO₃-

SMILES:

BrC(C(=O)[O-])c1ccc(OC)cc1

InChI:

InChI=1/C9H9BrO3/c1-13-7-4-2-6(3-5-7)8(10)9(11)12/h2-5,8H,1H3,(H,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.314 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -2.75864	SlogP: 0.9766	Reactive groups: 0

Topological Properties
Globularity: 0.0652265	Sterimol/B1: 3.26322	Sterimol/B2: 3.44263	Sterimol/B3: 4.38159
Sterimol/B4: 4.47196	Sterimol/L: 12.2521

Surface and Volume Properties
Accessible surface: 392.699	Positive charged surface: 183.809	Negative charged surface: 208.89	Volume: 185.875
Hydrophobic surface: 222.896	Hydrophilic surface: 169.803

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02344611
NCID-ZINC01719472