MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02875118

Type: Ionized
Formula: C₁₅H₁₀BrO₃-

SMILES:

Brc1cc(ccc1)-c1ccccc1CC(=O)C(=O)[O-]

InChI:

InChI=1/C15H11BrO3/c16-12-6-3-5-10(8-12)13-7-2-1-4-11(13)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)=73.8435 kcal/mol

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

Topological Properties
Globularity: 0.20137	Sterimol/B1: 3.50523	Sterimol/B2: 3.58966	Sterimol/B3: 4.43833
Sterimol/B4: 7.16269	Sterimol/L: 12.2364

Surface and Volume Properties
Accessible surface: 478	Positive charged surface: 192.577	Negative charged surface: 284.859	Volume: 259.125
Hydrophobic surface: 368.569	Hydrophilic surface: 109.431

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:

MMs02875117
PUBCHEM-ZINC02135906