MMsINC Database Search


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

MMsINC code: MMs02998120

Type: Neutral
Formula: C₁₆H₁₃Cl₃N₂O₆

SMILES:

ClC(Cl)(Cl)C(c1cc(C)c(O)c([N+](=O)[O-])c1)c1cc(C)c(O)c([N+](
=O)[O-])c1

InChI:

InChI=1/C16H13Cl3N2O6/c1-7-3-9(5-11(14(7)22)20(24)25)13(16(17,18)19)10-4-8(2)15(23)12(6-10)21(26)27/h3-6,13,22-23H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=177.878 kcal/mol

Physical Properties
Molecular Weight: 435.647 g/mol	logS: -6.64763	SlogP: 5.45304	Reactive groups: 0

Topological Properties
Globularity: 0.227909	Sterimol/B1: 4.53809	Sterimol/B2: 4.6367	Sterimol/B3: 6.03341
Sterimol/B4: 6.12256	Sterimol/L: 13.545

Surface and Volume Properties
Accessible surface: 580.83	Positive charged surface: 221.344	Negative charged surface: 359.486	Volume: 329.875
Hydrophobic surface: 226.19	Hydrophilic surface: 354.64

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.