MMsINC Database Search


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

MMsINC code: MMs00278547

Type: Neutral
Formula: C₁₆H₁₈Cl₂N₂O₃

SMILES:

Clc1cccc(Cl)c1-c1noc(C)c1C(=O)NCCCOCC

InChI:

InChI=1/C16H18Cl2N2O3/c1-3-22-9-5-8-19-16(21)13-10(2)23-20-15(13)14-11(17)6-4-7-12(14)18/h4,6-7H,3,5,8-9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.7322 kcal/mol

Physical Properties
Molecular Weight: 357.237 g/mol	logS: -5.02613	SlogP: 4.11322	Reactive groups: 0

Topological Properties
Globularity: 0.0909545	Sterimol/B1: 4.03491	Sterimol/B2: 5.41663	Sterimol/B3: 5.58976
Sterimol/B4: 6.95463	Sterimol/L: 15.7404

Surface and Volume Properties
Accessible surface: 618.212	Positive charged surface: 344.272	Negative charged surface: 273.94	Volume: 317.25
Hydrophobic surface: 543.099	Hydrophilic surface: 75.113

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.