MMsINC Database Search


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

MMsINC code: MMs00742879

Type: Neutral
Formula: C₂₅H₂₃NO₄

SMILES:

O(C(=O)CCC(=O)Nc1ccc(cc1)C)CC(=O)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H23NO4/c1-18-7-13-22(14-8-18)26-24(28)15-16-25(29)30-17-23(27)21-11-9-20(10-12-21)19-5-3-2-4-6-19/h2-14H,15-17H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.211 kcal/mol

Physical Properties
Molecular Weight: 401.462 g/mol	logS: -6.75853	SlogP: 4.80682	Reactive groups: 1

Topological Properties
Globularity: 0.00493375	Sterimol/B1: 2.62878	Sterimol/B2: 2.72741	Sterimol/B3: 3.58209
Sterimol/B4: 4.97728	Sterimol/L: 26.3893

Surface and Volume Properties
Accessible surface: 739.15	Positive charged surface: 413.707	Negative charged surface: 314.659	Volume: 395.125
Hydrophobic surface: 619.516	Hydrophilic surface: 119.634

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.