MMsINC Database Search


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MMsINC code: MMs02875193

Type: Ionized
Formula: C₁₅H₁₀BrO₃-

SMILES:

Brc1ccccc1-c1cc(ccc1)CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11BrO3/c16-13-7-2-1-6-12(13)11-5-3-4-10(8-11)9-14(17)15(18)19/h1-8H,9H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5674 kcal/mol

Physical Properties
Molecular Weight: 318.146 g/mol	logS: -5.52432	SlogP: 1.97757	Reactive groups: 0

Topological Properties
Globularity: 0.128987	Sterimol/B1: 2.43311	Sterimol/B2: 3.37635	Sterimol/B3: 6.06906
Sterimol/B4: 6.30333	Sterimol/L: 14.1286

Surface and Volume Properties
Accessible surface: 490.737	Positive charged surface: 214.384	Negative charged surface: 275.51	Volume: 259.625
Hydrophobic surface: 366.544	Hydrophilic surface: 124.193

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:

MMs02875192
PUBCHEM-ZINC02136029