MMsINC Database Search


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

MMsINC code: MMs00810073

Type: Neutral
Formula: C₂₀H₁₉ClO₃

SMILES:

Clc1cc(cc(OCC)c1OCc1c2c(ccc1)cccc2)CO

InChI:

InChI=1/C20H19ClO3/c1-2-23-19-11-14(12-22)10-18(21)20(19)24-13-16-8-5-7-15-6-3-4-9-17(15)16/h3-11,22H,2,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.5142 kcal/mol

Physical Properties
Molecular Weight: 342.822 g/mol	logS: -5.96394	SlogP: 5.496	Reactive groups: 0

Topological Properties
Globularity: 0.12647	Sterimol/B1: 2.28153	Sterimol/B2: 4.63186	Sterimol/B3: 5.28906
Sterimol/B4: 9.35667	Sterimol/L: 16.8174

Surface and Volume Properties
Accessible surface: 609.948	Positive charged surface: 351.354	Negative charged surface: 247.773	Volume: 325.125
Hydrophobic surface: 519.453	Hydrophilic surface: 90.495

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.