MMsINC Database Search


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

MMsINC code: MMs00745720

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(cc(C)c1OCCOc1ccccc1OCC)C

InChI:

InChI=1/C18H21ClO3/c1-4-20-16-7-5-6-8-17(16)21-9-10-22-18-14(3)11-13(2)12-15(18)19/h5-8,11-12H,4,9-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8035 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -5.02625	SlogP: 4.81334	Reactive groups: 0

Topological Properties
Globularity: 0.02823	Sterimol/B1: 2.30691	Sterimol/B2: 3.19197	Sterimol/B3: 3.24195
Sterimol/B4: 8.79198	Sterimol/L: 16.8332

Surface and Volume Properties
Accessible surface: 589.71	Positive charged surface: 366.127	Negative charged surface: 223.583	Volume: 316
Hydrophobic surface: 559.676	Hydrophilic surface: 30.034

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.