MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00712933

Type: Neutral
Formula: C₂₀H₂₄Br₂O₂

SMILES:

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

InChI:

InChI=1/C20H24Br2O2/c1-19(2,3)13-7-11(9-15(21)17(13)23)12-8-14(20(4,5)6)18(24)16(22)10-12/h7-10,23-24H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.186 kcal/mol

Physical Properties
Molecular Weight: 456.218 g/mol	logS: -8.6804	SlogP: 6.8848	Reactive groups: 0

Topological Properties
Globularity: 0.0543375	Sterimol/B1: 3.62384	Sterimol/B2: 3.62537	Sterimol/B3: 4.54331
Sterimol/B4: 8.42619	Sterimol/L: 15.1464

Surface and Volume Properties
Accessible surface: 632.596	Positive charged surface: 287.157	Negative charged surface: 334.046	Volume: 371
Hydrophobic surface: 484.413	Hydrophilic surface: 148.183

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: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.