MMsINC Database Search


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MMsINC code: MMs02256305

Type: Ionized
Formula: C₉H₈BrO₃-

SMILES:

BrCCOc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C9H9BrO3/c10-5-6-13-8-3-1-7(2-4-8)9(11)12/h1-4H,5-6H2,(H,11,12)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3005 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -2.75864	SlogP: 0.8238	Reactive groups: 1

Topological Properties
Globularity: 0.0283094	Sterimol/B1: 2.39897	Sterimol/B2: 2.66896	Sterimol/B3: 3.74416
Sterimol/B4: 4.87922	Sterimol/L: 13.2004

Surface and Volume Properties
Accessible surface: 402.438	Positive charged surface: 174.807	Negative charged surface: 227.631	Volume: 185.375
Hydrophobic surface: 219.228	Hydrophilic surface: 183.21

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02256304
NCID-ZINC01603668