MMsINC Database Search


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MMsINC code: MMs01290262

Type: Tautomer
Formula: C₉H₈BrO₃-

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.6472 kcal/mol

Physical Properties
Molecular Weight: 244.064 g/mol	logS: -2.66386	SlogP: 0.9679	Reactive groups: 0

Topological Properties
Globularity: 0.018337	Sterimol/B1: 2.38254	Sterimol/B2: 2.38376	Sterimol/B3: 2.82348
Sterimol/B4: 6.31743	Sterimol/L: 13.0771

Surface and Volume Properties
Accessible surface: 406.433	Positive charged surface: 169.626	Negative charged surface: 236.807	Volume: 186.125
Hydrophobic surface: 303.217	Hydrophilic surface: 103.216

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:

MMs01290261
ENAMINE-ZINC03099268