MMsINC Database Search


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

MMsINC code: MMs00696748

Type: Neutral
Formula: C₁₃H₁₈ClNO₃

SMILES:

Clc1ccc(OCCCC(=O)NCCOC)cc1

InChI:

InChI=1/C13H18ClNO3/c1-17-10-8-15-13(16)3-2-9-18-12-6-4-11(14)5-7-12/h4-7H,2-3,8-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.6922 kcal/mol

Physical Properties
Molecular Weight: 271.744 g/mol	logS: -2.56845	SlogP: 2.2616	Reactive groups: 0

Topological Properties
Globularity: 0.0158882	Sterimol/B1: 2.32356	Sterimol/B2: 2.6198	Sterimol/B3: 3.37405
Sterimol/B4: 5.4132	Sterimol/L: 19.4564

Surface and Volume Properties
Accessible surface: 556.087	Positive charged surface: 374.521	Negative charged surface: 181.566	Volume: 260.375
Hydrophobic surface: 494.801	Hydrophilic surface: 61.286

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.