MMsINC Database Search


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MMsINC code: MMs00260559

Type: Neutral
Formula: C₁₇H₂₄Br₂O

SMILES:

Brc1cc(cc(Br)c1O)C1CCC(CC1)CCCCC

InChI:

InChI=1/C17H24Br2O/c1-2-3-4-5-12-6-8-13(9-7-12)14-10-15(18)17(20)16(19)11-14/h10-13,20H,2-9H2,1H3/t12-,13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6011 kcal/mol

Physical Properties
Molecular Weight: 404.186 g/mol	logS: -8.72779	SlogP: 6.7713	Reactive groups: 0

Topological Properties
Globularity: 0.0588863	Sterimol/B1: 3.75951	Sterimol/B2: 4.22846	Sterimol/B3: 4.46787
Sterimol/B4: 4.54695	Sterimol/L: 18.2986

Surface and Volume Properties
Accessible surface: 602.671	Positive charged surface: 337.467	Negative charged surface: 265.204	Volume: 331.625
Hydrophobic surface: 543.574	Hydrophilic surface: 59.097

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1

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Ions/Tautomers related molecules: no related molecules available.