MMsINC Database Search


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

MMsINC code: MMs02875674

Type: Neutral
Formula: C₁₅H₁₁BrO₃

SMILES:

Brc1ccc(cc1)-c1cc(ccc1)CC(=O)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7468 kcal/mol

Physical Properties
Molecular Weight: 319.154 g/mol	logS: -5.26387	SlogP: 3.31227	Reactive groups: 0

Topological Properties
Globularity: 0.0426237	Sterimol/B1: 2.54652	Sterimol/B2: 3.04975	Sterimol/B3: 3.17729
Sterimol/B4: 7.36347	Sterimol/L: 15.7862

Surface and Volume Properties
Accessible surface: 505.514	Positive charged surface: 203.889	Negative charged surface: 290.554	Volume: 258.5
Hydrophobic surface: 370.605	Hydrophilic surface: 134.909

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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:

Ions/Tautomers related molecules

MMs02875675
PUBCHEM-ZINC02136879