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ENAMINE-ZINC00084162

MMsINC code: MMs01223404

Type: Tautomer
Formula: C₈H₆BrO₃-

SMILES:

Brc1cc(OCC(=O)[O-])ccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8043 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 230.037 g/mol	logS: -2.78194	SlogP: 0.5778	Reactive groups: 0

Topological Properties
Globularity: 0.037536	Sterimol/B1: 2.70587	Sterimol/B2: 2.95338	Sterimol/B3: 2.95384
Sterimol/B4: 6.30749	Sterimol/L: 11.3343

Surface and Volume Properties
Accessible surface: 376.742	Positive charged surface: 138.357	Negative charged surface: 238.384	Volume: 167.625
Hydrophobic surface: 272.423	Hydrophilic surface: 104.319

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

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Parent related molecule:

MMs01223403
ENAMINE-ZINC00084162