MMsINC Database Search


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

MMsINC code: MMs00055059

Type: Neutral
Formula: C₁₂H₁₅Cl₃N₂O

SMILES:

Clc1cc(NC(=O)NCCCCCCl)ccc1Cl

InChI:

InChI=1/C12H15Cl3N2O/c13-6-2-1-3-7-16-12(18)17-9-4-5-10(14)11(15)8-9/h4-5,8H,1-3,6-7H2,(H2,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.8844 kcal/mol

Physical Properties
Molecular Weight: 309.624 g/mol	logS: -4.26736	SlogP: 4.524	Reactive groups: 1

Topological Properties
Globularity: 0.0181132	Sterimol/B1: 2.37281	Sterimol/B2: 3.04246	Sterimol/B3: 3.14803
Sterimol/B4: 4.78481	Sterimol/L: 19.5282

Surface and Volume Properties
Accessible surface: 543.663	Positive charged surface: 270.618	Negative charged surface: 273.045	Volume: 268
Hydrophobic surface: 406.946	Hydrophilic surface: 136.717

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.