MMsINC Database Search


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

MMsINC code: MMs03466878

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1c2-c3c4c(cc(OC)c3O)C(O)CN(C4Cc2ccc1OC)C

InChI:

InChI=1/C20H23NO5/c1-21-9-13(22)11-8-15(25-3)19(23)18-16-10(7-12(21)17(11)18)5-6-14(24-2)20(16)26-4/h5-6,8,12-13,22-23H,7,9H2,1-4H3/t12-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=209.926 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.57563	SlogP: 2.85197	Reactive groups: 0

Topological Properties
Globularity: 0.0685793	Sterimol/B1: 1.969	Sterimol/B2: 3.16	Sterimol/B3: 3.51671
Sterimol/B4: 10.8076	Sterimol/L: 14.9504

Surface and Volume Properties
Accessible surface: 575.727	Positive charged surface: 488.952	Negative charged surface: 81.1024	Volume: 331.25
Hydrophobic surface: 492.387	Hydrophilic surface: 83.34

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03466879
PUBCHEM-ZINC05967069