MMsINC Database Search


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

MMsINC code: MMs02988541

Type: Neutral
Formula: C₁₉H₂₆Br₂O₂

SMILES:

Brc1cc(cc(Br)c1OC(=O)C)C1CCC(CC1)CCCCC

InChI:

InChI=1/C19H26Br2O2/c1-3-4-5-6-14-7-9-15(10-8-14)16-11-17(20)19(18(21)12-16)23-13(2)22/h11-12,14-15H,3-10H2,1-2H3/t14-,15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4799 kcal/mol

Physical Properties
Molecular Weight: 446.223 g/mol	logS: -9.44326	SlogP: 6.991	Reactive groups: 0

Topological Properties
Globularity: 0.0423206	Sterimol/B1: 2.89932	Sterimol/B2: 3.91044	Sterimol/B3: 5.02605
Sterimol/B4: 5.27809	Sterimol/L: 20.3247

Surface and Volume Properties
Accessible surface: 658.348	Positive charged surface: 370.913	Negative charged surface: 287.434	Volume: 372.375
Hydrophobic surface: 605.667	Hydrophilic surface: 52.681

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.