MMsINC Database Search


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

MMsINC code: MMs01600874

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1ccc(OC)cc1C(OCC(=O)c1cc(n(CC=C)c1C)C)=O

InChI:

InChI=1/C20H23NO5/c1-6-9-21-13(2)10-16(14(21)3)18(22)12-26-20(23)17-11-15(24-4)7-8-19(17)25-5/h6-8,10-11H,1,9,12H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.374 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.42686	SlogP: 3.61424	Reactive groups: 0

Topological Properties
Globularity: 0.0176492	Sterimol/B1: 2.71221	Sterimol/B2: 3.2899	Sterimol/B3: 3.95864
Sterimol/B4: 8.55571	Sterimol/L: 17.9277

Surface and Volume Properties
Accessible surface: 656.539	Positive charged surface: 450.685	Negative charged surface: 205.854	Volume: 353
Hydrophobic surface: 519.959	Hydrophilic surface: 136.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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.