MMsINC Database Search


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

MMsINC code: MMs00740104

Type: Neutral
Formula: C₂₁H₂₂O₃

SMILES:

O(CCCCOc1c2c(ccc1)cccc2)c1cc(OC)ccc1

InChI:

InChI=1/C21H22O3/c1-22-18-10-7-11-19(16-18)23-14-4-5-15-24-21-13-6-9-17-8-2-3-12-20(17)21/h2-3,6-13,16H,4-5,14-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0788 kcal/mol

Physical Properties
Molecular Weight: 322.404 g/mol	logS: -5.61178	SlogP: 5.0864	Reactive groups: 0

Topological Properties
Globularity: 0.00541922	Sterimol/B1: 2.37345	Sterimol/B2: 2.38574	Sterimol/B3: 4.54594
Sterimol/B4: 5.48162	Sterimol/L: 21.6286

Surface and Volume Properties
Accessible surface: 641.179	Positive charged surface: 412.901	Negative charged surface: 217.206	Volume: 331.875
Hydrophobic surface: 621.78	Hydrophilic surface: 19.399

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.