MMsINC Database Search


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

MMsINC code: MMs00745809

Type: Neutral
Formula: C₁₈H₂₁ClO₃

SMILES:

Clc1cc(cc(C)c1OCCCOc1ccc(OC)cc1)C

InChI:

InChI=1/C18H21ClO3/c1-13-11-14(2)18(17(19)12-13)22-10-4-9-21-16-7-5-15(20-3)6-8-16/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)=80.4406 kcal/mol

Physical Properties
Molecular Weight: 320.816 g/mol	logS: -4.90081	SlogP: 4.81334	Reactive groups: 0

Topological Properties
Globularity: 0.0542551	Sterimol/B1: 2.53667	Sterimol/B2: 4.23999	Sterimol/B3: 5.07293
Sterimol/B4: 5.89587	Sterimol/L: 19.5512

Surface and Volume Properties
Accessible surface: 606.392	Positive charged surface: 378.399	Negative charged surface: 227.992	Volume: 316.5
Hydrophobic surface: 586.092	Hydrophilic surface: 20.3

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.