MMsINC Database Search


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MMsINC code: MMs00011021

Type: Neutral
Formula: C₁₅H₁₂Br₄O₂

SMILES:

Brc1cc(cc(Br)c1O)C(C)(C)c1cc(Br)c(O)c(Br)c1

InChI:

InChI=1/C15H12Br4O2/c1-15(2,7-3-9(16)13(20)10(17)4-7)8-5-11(18)14(21)12(19)6-8/h3-6,20-21H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7652 kcal/mol

Physical Properties
Molecular Weight: 543.875 g/mol	logS: -8.16936	SlogP: 6.4737	Reactive groups: 0

Topological Properties
Globularity: 0.249199	Sterimol/B1: 2.12061	Sterimol/B2: 3.6598	Sterimol/B3: 5.72075
Sterimol/B4: 7.1462	Sterimol/L: 13.8011

Surface and Volume Properties
Accessible surface: 589.283	Positive charged surface: 167.693	Negative charged surface: 421.589	Volume: 340
Hydrophobic surface: 489.15	Hydrophilic surface: 100.133

Pharmacophoric Properties
Hydrogen bond donors: 2	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.