MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03006309

Type: Neutral
Formula: C₁₅H₁₄Br₂O₂

SMILES:

Brc1ccc(cc1)C(O)(COC)c1ccc(Br)cc1

InChI:

InChI=1/C15H14Br2O2/c1-19-10-15(18,11-2-6-13(16)7-3-11)12-4-8-14(17)9-5-12/h2-9,18H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.3218 kcal/mol

Physical Properties
Molecular Weight: 386.083 g/mol	logS: -5.24722	SlogP: 4.4054	Reactive groups: 0

Topological Properties
Globularity: 0.280287	Sterimol/B1: 2.04799	Sterimol/B2: 3.6779	Sterimol/B3: 4.87606
Sterimol/B4: 8.59599	Sterimol/L: 14.2728

Surface and Volume Properties
Accessible surface: 528.698	Positive charged surface: 238.824	Negative charged surface: 289.874	Volume: 289.875
Hydrophobic surface: 497.564	Hydrophilic surface: 31.134

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.