MMsINC Database Search


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

MMsINC code: MMs00479716

Type: Neutral
Formula: C₁₆H₁₁BrO₄

SMILES:

Brc1ccccc1C(=O)C1C(O)c2c(OC1=O)cccc2

InChI:

InChI=1/C16H11BrO4/c17-11-7-3-1-5-9(11)14(18)13-15(19)10-6-2-4-8-12(10)21-16(13)20/h1-8,13,15,19H/t13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1925 kcal/mol

Physical Properties
Molecular Weight: 347.164 g/mol	logS: -5.00876	SlogP: 2.9961	Reactive groups: 0

Topological Properties
Globularity: 0.139985	Sterimol/B1: 3.62494	Sterimol/B2: 4.52511	Sterimol/B3: 4.65547
Sterimol/B4: 4.66409	Sterimol/L: 14.229

Surface and Volume Properties
Accessible surface: 494.885	Positive charged surface: 219.957	Negative charged surface: 274.928	Volume: 271
Hydrophobic surface: 402.946	Hydrophilic surface: 91.939

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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: no related molecules available.