MMsINC Database Search


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

MMsINC code: MMs00650429

Type: Neutral
Formula: C₂₅H₂₃NO₅

SMILES:

O(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)C(OCC(=O)c1cc(C)c(cc1)C)=O

InChI:

InChI=1/C25H23NO5/c1-16-4-5-20(14-17(16)2)23(27)15-31-25(29)19-6-10-21(11-7-19)26-24(28)18-8-12-22(30-3)13-9-18/h4-14H,15H2,1-3H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.483 kcal/mol

Physical Properties
Molecular Weight: 417.461 g/mol	logS: -6.83407	SlogP: 4.60404	Reactive groups: 0

Topological Properties
Globularity: 0.00631063	Sterimol/B1: 2.85122	Sterimol/B2: 3.02208	Sterimol/B3: 4.12643
Sterimol/B4: 4.82897	Sterimol/L: 25.6759

Surface and Volume Properties
Accessible surface: 745.539	Positive charged surface: 441.486	Negative charged surface: 304.053	Volume: 404
Hydrophobic surface: 622.064	Hydrophilic surface: 123.475

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.