MMsINC Database Search


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MMsINC code: MMs00162375

Type: Neutral
Formula: C₁₈H₁₀Br₂O₅

SMILES:

Brc1ccc(cc1)C(=O)COC(=O)C1=Cc2cc(Br)ccc2OC1=O

InChI:

InChI=1/C18H10Br2O5/c19-12-3-1-10(2-4-12)15(21)9-24-17(22)14-8-11-7-13(20)5-6-16(11)25-18(14)23/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6945 kcal/mol

Physical Properties
Molecular Weight: 466.081 g/mol	logS: -7.46879	SlogP: 3.9401	Reactive groups: 0

Topological Properties
Globularity: 0.0029628	Sterimol/B1: 2.43332	Sterimol/B2: 2.49539	Sterimol/B3: 2.66333
Sterimol/B4: 5.3261	Sterimol/L: 21.3836

Surface and Volume Properties
Accessible surface: 616.837	Positive charged surface: 227.461	Negative charged surface: 389.376	Volume: 333
Hydrophobic surface: 491.778	Hydrophilic surface: 125.059

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.