MMsINC Database Search


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MMsINC code: MMs02271293

Type: Neutral
Formula: C₁₈H₂₄Br₂O

SMILES:

BrC(Br)=CC(C\C=C(/C(OCc1ccccc1)CC)\C)C

InChI:

InChI=1/C18H24Br2O/c1-4-17(21-13-16-8-6-5-7-9-16)15(3)11-10-14(2)12-18(19)20/h5-9,11-12,14,17H,4,10,13H2,1-3H3/b15-11+/t14-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2605 kcal/mol

Physical Properties
Molecular Weight: 416.197 g/mol	logS: -5.95973	SlogP: 6.9608	Reactive groups: 0

Topological Properties
Globularity: 0.0901845	Sterimol/B1: 2.51277	Sterimol/B2: 3.51109	Sterimol/B3: 4.40641
Sterimol/B4: 8.08155	Sterimol/L: 18.4514

Surface and Volume Properties
Accessible surface: 645.311	Positive charged surface: 307.306	Negative charged surface: 338.005	Volume: 353.125
Hydrophobic surface: 583.868	Hydrophilic surface: 61.443

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.