MMsINC Database Search


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

MMsINC code: MMs00747133

Type: Neutral
Formula: C₁₈H₂₂O₅

SMILES:

O(CCOc1ccc(cc1OC)C)c1c(OC)cccc1OC

InChI:

InChI=1/C18H22O5/c1-13-8-9-14(17(12-13)21-4)22-10-11-23-18-15(19-2)6-5-7-16(18)20-3/h5-9,12H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.592 kcal/mol

Physical Properties
Molecular Weight: 318.369 g/mol	logS: -3.90504	SlogP: 3.47862	Reactive groups: 0

Topological Properties
Globularity: 0.0344101	Sterimol/B1: 2.85662	Sterimol/B2: 3.68073	Sterimol/B3: 4.53949
Sterimol/B4: 6.75413	Sterimol/L: 16.762

Surface and Volume Properties
Accessible surface: 614.064	Positive charged surface: 481.671	Negative charged surface: 132.393	Volume: 316.5
Hydrophobic surface: 594.301	Hydrophilic surface: 19.763

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.