MMsINC Database Search


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

MMsINC code: MMs01246825

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)Nc1ccccc1C(C)C

InChI:

InChI=1/C25H23NO4/c1-17(2)19-12-8-9-15-22(19)26-23(27)16-30-25(29)21-14-7-6-13-20(21)24(28)18-10-4-3-5-11-18/h3-15,17H,16H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.755 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -7.02676	SlogP: 4.8365	Reactive groups: 0

Topological Properties
Globularity: 0.0772236	Sterimol/B1: 3.80501	Sterimol/B2: 4.13867	Sterimol/B3: 4.69292
Sterimol/B4: 8.61263	Sterimol/L: 16.718

Surface and Volume Properties
Accessible surface: 700.919	Positive charged surface: 408.919	Negative charged surface: 292	Volume: 392.375
Hydrophobic surface: 578.59	Hydrophilic surface: 122.329

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.