MMsINC Database Search


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

MMsINC code: MMs01972404

Type: Neutral
Formula: C₁₆H₁₁BrO₃

SMILES:

Brc1ccc(cc1)C=1C(Oc2c(ccc(O)c2)C=1C)=O

InChI:

InChI=1/C16H11BrO3/c1-9-13-7-6-12(18)8-14(13)20-16(19)15(9)10-2-4-11(17)5-3-10/h2-8,18H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0524 kcal/mol

Physical Properties
Molecular Weight: 331.165 g/mol	logS: -5.60733	SlogP: 4.0044	Reactive groups: 0

Topological Properties
Globularity: 0.0562526	Sterimol/B1: 2.15737	Sterimol/B2: 2.50624	Sterimol/B3: 3.74136
Sterimol/B4: 6.2303	Sterimol/L: 16.3429

Surface and Volume Properties
Accessible surface: 498.053	Positive charged surface: 217.674	Negative charged surface: 280.379	Volume: 266.625
Hydrophobic surface: 392.623	Hydrophilic surface: 105.43

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.