MMsINC Database Search


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MMsINC code: MMs00049985

Type: Neutral
Formula: C₁₇H₁₄Br₂O

SMILES:

BrC1(CCc2c(cccc2)C1=O)C(Br)c1ccccc1

InChI:

InChI=1/C17H14Br2O/c18-15(13-7-2-1-3-8-13)17(19)11-10-12-6-4-5-9-14(12)16(17)20/h1-9,15H,10-11H2/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5318 kcal/mol

Physical Properties
Molecular Weight: 394.106 g/mol	logS: -6.03039	SlogP: 5.60077	Reactive groups: 1

Topological Properties
Globularity: 0.228014	Sterimol/B1: 2.98547	Sterimol/B2: 3.05175	Sterimol/B3: 5.96113
Sterimol/B4: 6.60162	Sterimol/L: 12.2835

Surface and Volume Properties
Accessible surface: 502.475	Positive charged surface: 211.569	Negative charged surface: 290.906	Volume: 296.625
Hydrophobic surface: 360.44	Hydrophilic surface: 142.035

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.