MMsINC Database Search


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

MMsINC code: MMs02573123

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(c1ccc(NC(=O)COC(=O)c2cc(C)c(cc2)C)cc1)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-16-8-9-18(14-17(16)2)23(26)27-15-22(25)24-19-10-12-21(13-11-19)28-20-6-4-3-5-7-20/h3-14H,15H2,1-2H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.835 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -6.49359	SlogP: 4.89124	Reactive groups: 0

Topological Properties
Globularity: 0.0194765	Sterimol/B1: 2.848	Sterimol/B2: 3.07797	Sterimol/B3: 3.58747
Sterimol/B4: 7.65988	Sterimol/L: 20.9598

Surface and Volume Properties
Accessible surface: 687.462	Positive charged surface: 400.254	Negative charged surface: 287.207	Volume: 366.625
Hydrophobic surface: 602.462	Hydrophilic surface: 85

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.