MMsINC Database Search


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MMsINC code: MMs02297483

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1049 kcal/mol

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

Topological Properties
Globularity: 0.033405	Sterimol/B1: 3.00935	Sterimol/B2: 4.28085	Sterimol/B3: 4.28788
Sterimol/B4: 6.33596	Sterimol/L: 15.0354

Surface and Volume Properties
Accessible surface: 513.835	Positive charged surface: 215.344	Negative charged surface: 298.491	Volume: 293.125
Hydrophobic surface: 357.189	Hydrophilic surface: 156.646

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.