MMsINC Database Search


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MMsINC code: MMs01773579

Type: Neutral
Formula: C₂₂H₁₄Br₂O₄

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OCc3ccc(Br)cc3)c2)C1=O

InChI:

InChI=1/C22H14Br2O4/c23-15-7-5-14(6-8-15)12-26-16-9-10-17-20(11-16)27-13-21(22(17)25)28-19-4-2-1-3-18(19)24/h1-11,13H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.365 kcal/mol

Physical Properties
Molecular Weight: 502.158 g/mol	logS: -8.29959	SlogP: 6.5525	Reactive groups: 1

Topological Properties
Globularity: 0.0452891	Sterimol/B1: 2.50927	Sterimol/B2: 3.31673	Sterimol/B3: 5.8924
Sterimol/B4: 6.09369	Sterimol/L: 21.389

Surface and Volume Properties
Accessible surface: 680.681	Positive charged surface: 271.663	Negative charged surface: 409.018	Volume: 380.25
Hydrophobic surface: 634.641	Hydrophilic surface: 46.04

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.