MMsINC Database Search


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

MMsINC code: MMs01455080

Type: Neutral
Formula: C₁₇H₁₈O₅

SMILES:

O(CCOC(=O)c1cccc(C)c1O)c1ccc(OC)cc1

InChI:

InChI=1/C17H18O5/c1-12-4-3-5-15(16(12)18)17(19)22-11-10-21-14-8-6-13(20-2)7-9-14/h3-9,18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8563 kcal/mol

Physical Properties
Molecular Weight: 302.326 g/mol	logS: -3.46023	SlogP: 2.94502	Reactive groups: 0

Topological Properties
Globularity: 0.0334435	Sterimol/B1: 3.31895	Sterimol/B2: 3.67936	Sterimol/B3: 4.14645
Sterimol/B4: 4.89915	Sterimol/L: 19.0867

Surface and Volume Properties
Accessible surface: 577.16	Positive charged surface: 394.273	Negative charged surface: 182.887	Volume: 290.5
Hydrophobic surface: 497.454	Hydrophilic surface: 79.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.