MMsINC Database Search


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MMsINC code: MMs02309081

Type: Neutral
Formula: C₁₂H₁₄Br₂O₄

SMILES:

BrC(C(Br)C(OC)=O)c1cc(OC)c(OC)cc1

InChI:

InChI=1/C12H14Br2O4/c1-16-8-5-4-7(6-9(8)17-2)10(13)11(14)12(15)18-3/h4-6,10-11H,1-3H3/t10-,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2295 kcal/mol

Physical Properties
Molecular Weight: 382.048 g/mol	logS: -4.05443	SlogP: 3.5917	Reactive groups: 1

Topological Properties
Globularity: 0.0530056	Sterimol/B1: 2.46483	Sterimol/B2: 3.19403	Sterimol/B3: 5.09173
Sterimol/B4: 7.23737	Sterimol/L: 15.1808

Surface and Volume Properties
Accessible surface: 517.532	Positive charged surface: 326.277	Negative charged surface: 191.255	Volume: 272.375
Hydrophobic surface: 346.368	Hydrophilic surface: 171.164

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.