MMsINC Database Search


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

MMsINC code: MMs02869230

Type: Neutral
Formula: C₁₈H₂₆ClNO₃

SMILES:

Clc1ccc(cc1NC(=O)C(CCCC)CC)C(OCCC)=O

InChI:

InChI=1/C18H26ClNO3/c1-4-7-8-13(6-3)17(21)20-16-12-14(9-10-15(16)19)18(22)23-11-5-2/h9-10,12-13H,4-8,11H2,1-3H3,(H,20,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5279 kcal/mol

Physical Properties
Molecular Weight: 339.863 g/mol	logS: -5.70375	SlogP: 5.0617	Reactive groups: 0

Topological Properties
Globularity: 0.0916685	Sterimol/B1: 2.46641	Sterimol/B2: 3.08974	Sterimol/B3: 5.76365
Sterimol/B4: 9.60893	Sterimol/L: 17.2011

Surface and Volume Properties
Accessible surface: 653.18	Positive charged surface: 426.048	Negative charged surface: 227.131	Volume: 337.375
Hydrophobic surface: 529.792	Hydrophilic surface: 123.388

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.