MMsINC Database Search


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

MMsINC code: MMs01250093

Type: Neutral
Formula: C₁₂H₁₄Br₂O₄

SMILES:

Brc1cc2OCCOCCOCCOc2cc1Br

InChI:

InChI=1/C12H14Br2O4/c13-9-7-11-12(8-10(9)14)18-6-4-16-2-1-15-3-5-17-11/h7-8H,1-6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.594 kcal/mol

Physical Properties
Molecular Weight: 382.048 g/mol	logS: -4.10054	SlogP: 3.016	Reactive groups: 0

Topological Properties
Globularity: 0.0814965	Sterimol/B1: 2.31824	Sterimol/B2: 3.33039	Sterimol/B3: 3.5166
Sterimol/B4: 6.31659	Sterimol/L: 13.334

Surface and Volume Properties
Accessible surface: 486.77	Positive charged surface: 271.762	Negative charged surface: 215.008	Volume: 267.5
Hydrophobic surface: 457.352	Hydrophilic surface: 29.418

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.