MMsINC Database Search


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

MMsINC code: MMs00739934

Type: Neutral
Formula: C₁₆H₁₇ClO₃

SMILES:

Clc1ccccc1OCCCOc1ccc(OC)cc1

InChI:

InChI=1/C16H17ClO3/c1-18-13-7-9-14(10-8-13)19-11-4-12-20-16-6-3-2-5-15(16)17/h2-3,5-10H,4,11-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5565 kcal/mol

Physical Properties
Molecular Weight: 292.762 g/mol	logS: -4.26642	SlogP: 4.1965	Reactive groups: 0

Topological Properties
Globularity: 0.0077207	Sterimol/B1: 2.37464	Sterimol/B2: 2.38032	Sterimol/B3: 2.68525
Sterimol/B4: 6.4108	Sterimol/L: 18.5917

Surface and Volume Properties
Accessible surface: 571.603	Positive charged surface: 345.662	Negative charged surface: 225.941	Volume: 281.375
Hydrophobic surface: 553.143	Hydrophilic surface: 18.46

Pharmacophoric Properties
Hydrogen bond donors: 0	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.