MMsINC Database Search


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

MMsINC code: MMs01311622

Type: Neutral
Formula: C₂₁H₂₅NO₆

SMILES:

O(C)c1c(OC)c(OC)ccc1C(OCC(=O)Nc1ccccc1C(C)C)=O

InChI:

InChI=1/C21H25NO6/c1-13(2)14-8-6-7-9-16(14)22-18(23)12-28-21(24)15-10-11-17(25-3)20(27-5)19(15)26-4/h6-11,13H,12H2,1-5H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.411 kcal/mol

Physical Properties
Molecular Weight: 387.432 g/mol	logS: -5.10509	SlogP: 3.6313	Reactive groups: 0

Topological Properties
Globularity: 0.0303316	Sterimol/B1: 2.51749	Sterimol/B2: 4.03086	Sterimol/B3: 4.68198
Sterimol/B4: 7.23434	Sterimol/L: 18.5927

Surface and Volume Properties
Accessible surface: 692.061	Positive charged surface: 512.19	Negative charged surface: 179.871	Volume: 373.5
Hydrophobic surface: 576.22	Hydrophilic surface: 115.841

Pharmacophoric Properties
Hydrogen bond donors: 1	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.