MMsINC Database Search


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MMsINC code: MMs02297485

Type: Neutral
Formula: C₁₆H₁₄Br₂O

SMILES:

BrC(C(Br)C(=O)c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H14Br2O/c1-11-7-9-13(10-8-11)16(19)15(18)14(17)12-5-3-2-4-6-12/h2-10,14-15H,1H3/t14-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=159.144 kcal/mol

Physical Properties
Molecular Weight: 382.095 g/mol	logS: -6.11867	SlogP: 5.59282	Reactive groups: 1

Topological Properties
Globularity: 0.0299707	Sterimol/B1: 3.00137	Sterimol/B2: 3.69681	Sterimol/B3: 4.10143
Sterimol/B4: 6.29754	Sterimol/L: 14.9959

Surface and Volume Properties
Accessible surface: 502.038	Positive charged surface: 226.541	Negative charged surface: 275.497	Volume: 282.75
Hydrophobic surface: 366.519	Hydrophilic surface: 135.519

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.