MMsINC Database Search


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

MMsINC code: MMs03961287

Type: Neutral
Formula: C₁₆H₁₆Cl₂N₂O₂

SMILES:

Clc1cc(C)c(OCCCC(=O)Nc2ncc(Cl)cc2)cc1

InChI:

InChI=1/C16H16Cl2N2O2/c1-11-9-12(17)4-6-14(11)22-8-2-3-16(21)20-15-7-5-13(18)10-19-15/h4-7,9-10H,2-3,8H2,1H3,(H,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4289 kcal/mol

Physical Properties
Molecular Weight: 339.222 g/mol	logS: -4.19755	SlogP: 4.49452	Reactive groups: 0

Topological Properties
Globularity: 0.00754108	Sterimol/B1: 2.01477	Sterimol/B2: 2.35599	Sterimol/B3: 2.5179
Sterimol/B4: 6.74415	Sterimol/L: 20.7803

Surface and Volume Properties
Accessible surface: 600.878	Positive charged surface: 327.109	Negative charged surface: 273.769	Volume: 303.75
Hydrophobic surface: 540.305	Hydrophilic surface: 60.573

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.