MMsINC Database Search


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MMsINC code: MMs00018128

Type: Neutral
Formula: C₂₀H₁₀Br₄O₄

SMILES:

Brc1cc(cc(Br)c1O)C1(OC(=O)c2c1cccc2)c1cc(Br)c(O)c(Br)c1

InChI:

InChI=1/C20H10Br4O4/c21-13-5-9(6-14(22)17(13)25)20(10-7-15(23)18(26)16(24)8-10)12-4-2-1-3-11(12)19(27)28-20/h1-8,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.14 kcal/mol

Physical Properties
Molecular Weight: 633.912 g/mol	logS: -9.06247	SlogP: 6.9216	Reactive groups: 0

Topological Properties
Globularity: 0.410897	Sterimol/B1: 2.52383	Sterimol/B2: 5.11273	Sterimol/B3: 5.56029
Sterimol/B4: 10.7483	Sterimol/L: 12.9465

Surface and Volume Properties
Accessible surface: 670.486	Positive charged surface: 179.957	Negative charged surface: 490.528	Volume: 399.875
Hydrophobic surface: 545.911	Hydrophilic surface: 124.575

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.