MMsINC Database Search


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MMsINC code: MMs00868156

Type: Neutral
Formula: C₂₂H₁₂Br₂O₅

SMILES:

Brc1ccccc1OC1=COc2c(ccc(OC(=O)c3cc(Br)ccc3)c2)C1=O

InChI:

InChI=1/C22H12Br2O5/c23-14-5-3-4-13(10-14)22(26)28-15-8-9-16-19(11-15)27-12-20(21(16)25)29-18-7-2-1-6-17(18)24/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.28 kcal/mol

Physical Properties
Molecular Weight: 516.141 g/mol	logS: -8.59537	SlogP: 5.9263	Reactive groups: 1

Topological Properties
Globularity: 0.0528361	Sterimol/B1: 3.01184	Sterimol/B2: 3.94377	Sterimol/B3: 6.00799
Sterimol/B4: 6.12939	Sterimol/L: 19.7371

Surface and Volume Properties
Accessible surface: 684.115	Positive charged surface: 266.279	Negative charged surface: 417.836	Volume: 382.875
Hydrophobic surface: 617.057	Hydrophilic surface: 67.058

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.