MMsINC Database Search


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

MMsINC code: MMs00859844

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O(CC(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1cc(ccc1C(C)C)C

InChI:

InChI=1/C22H23NO5/c1-14(2)16-9-8-15(3)12-19(16)28-13-20(24)27-11-10-23-21(25)17-6-4-5-7-18(17)22(23)26/h4-9,12,14H,10-11,13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.4637 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.85245	SlogP: 3.33662	Reactive groups: 1

Topological Properties
Globularity: 0.0950231	Sterimol/B1: 2.1066	Sterimol/B2: 3.14241	Sterimol/B3: 5.52099
Sterimol/B4: 8.66072	Sterimol/L: 16.8078

Surface and Volume Properties
Accessible surface: 683.512	Positive charged surface: 427.992	Negative charged surface: 255.52	Volume: 367.25
Hydrophobic surface: 537.643	Hydrophilic surface: 145.869

Pharmacophoric Properties
Hydrogen bond donors: 0	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.