MMsINC Database Search


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MMsINC code: MMs02287137

Type: Neutral
Formula: C₂₅H₂₄Br₂O

SMILES:

Brc1ccc(cc1)C(CC(=O)c1ccc(Br)cc1)c1ccc(cc1)CCCC

InChI:

InChI=1/C25H24Br2O/c1-2-3-4-18-5-7-19(8-6-18)24(20-9-13-22(26)14-10-20)17-25(28)21-11-15-23(27)16-12-21/h5-16,24H,2-4,17H2,1H3/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2981 kcal/mol

Physical Properties
Molecular Weight: 500.274 g/mol	logS: -9.2439	SlogP: 7.95907	Reactive groups: 0

Topological Properties
Globularity: 0.0774253	Sterimol/B1: 4.16548	Sterimol/B2: 4.33959	Sterimol/B3: 5.16492
Sterimol/B4: 10.066	Sterimol/L: 18.5931

Surface and Volume Properties
Accessible surface: 743.752	Positive charged surface: 353.222	Negative charged surface: 390.53	Volume: 423.75
Hydrophobic surface: 701.179	Hydrophilic surface: 42.573

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.