MMsINC Database Search


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MMsINC code: MMs03239492

Type: Ionized
Formula: C₁₁H₁₀BrO₄-

SMILES:

BrC(Cc1ccccc1C(=O)[O-])C(OC)=O

InChI:

InChI=1/C11H11BrO4/c1-16-11(15)9(12)6-7-4-2-3-5-8(7)10(13)14/h2-5,9H,6H2,1H3,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.9019 kcal/mol

Physical Properties
Molecular Weight: 286.101 g/mol	logS: -3.15146	SlogP: 0.94897	Reactive groups: 0

Topological Properties
Globularity: 0.0602998	Sterimol/B1: 2.94195	Sterimol/B2: 3.48938	Sterimol/B3: 4.7602
Sterimol/B4: 5.04026	Sterimol/L: 13.0859

Surface and Volume Properties
Accessible surface: 432.773	Positive charged surface: 209.459	Negative charged surface: 223.314	Volume: 221.625
Hydrophobic surface: 261.811	Hydrophilic surface: 170.962

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:

MMs03239491
PUBCHEM-ZINC05320229