MMsINC Database Search


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

MMsINC code: MMs01416864

Type: Neutral
Formula: C₂₃H₂₁NO₄

SMILES:

O(CC)c1ccccc1NC(=O)C(OC(=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C23H21NO4/c1-2-27-20-16-10-9-15-19(20)24-22(25)21(17-11-5-3-6-12-17)28-23(26)18-13-7-4-8-14-18/h3-16,21H,2H2,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.711 kcal/mol

Physical Properties
Molecular Weight: 375.424 g/mol	logS: -5.90853	SlogP: 4.7176	Reactive groups: 0

Topological Properties
Globularity: 0.0665128	Sterimol/B1: 3.18057	Sterimol/B2: 4.6252	Sterimol/B3: 4.93238
Sterimol/B4: 8.19836	Sterimol/L: 17.9501

Surface and Volume Properties
Accessible surface: 667.504	Positive charged surface: 393.84	Negative charged surface: 273.664	Volume: 368.875
Hydrophobic surface: 589.596	Hydrophilic surface: 77.908

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.