MMsINC Database Search


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MMsINC code: MMs02283201

Type: Neutral
Formula: C₁₉H₁₈Br₂O₂

SMILES:

BrC(C(=O)c1ccccc1)CCCC(Br)C(=O)c1ccccc1

InChI:

InChI=1/C19H18Br2O2/c20-16(18(22)14-8-3-1-4-9-14)12-7-13-17(21)19(23)15-10-5-2-6-11-15/h1-6,8-11,16-17H,7,12-13H2/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.456 kcal/mol

Physical Properties
Molecular Weight: 438.159 g/mol	logS: -6.58141	SlogP: 6.2893	Reactive groups: 0

Topological Properties
Globularity: 0.102281	Sterimol/B1: 2.13329	Sterimol/B2: 3.27734	Sterimol/B3: 5.58468
Sterimol/B4: 6.26349	Sterimol/L: 17.0969

Surface and Volume Properties
Accessible surface: 606.131	Positive charged surface: 260.748	Negative charged surface: 345.383	Volume: 343
Hydrophobic surface: 405.819	Hydrophilic surface: 200.312

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.