MMsINC Database Search


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

MMsINC code: MMs00746303

Type: Neutral
Formula: C₁₆H₁₇ClO₄

SMILES:

Clc1ccc(OCCOc2c(OC)cccc2OC)cc1

InChI:

InChI=1/C16H17ClO4/c1-18-14-4-3-5-15(19-2)16(14)21-11-10-20-13-8-6-12(17)7-9-13/h3-9H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8628 kcal/mol

Physical Properties
Molecular Weight: 308.761 g/mol	logS: -4.11503	SlogP: 3.815	Reactive groups: 0

Topological Properties
Globularity: 0.0344447	Sterimol/B1: 2.17134	Sterimol/B2: 3.03901	Sterimol/B3: 3.09783
Sterimol/B4: 9.4083	Sterimol/L: 17.1087

Surface and Volume Properties
Accessible surface: 573.383	Positive charged surface: 380.46	Negative charged surface: 192.923	Volume: 287
Hydrophobic surface: 558.651	Hydrophilic surface: 14.732

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.