MMsINC Database Search


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

MMsINC code: MMs01435999

Type: Neutral
Formula: C₂₁H₂₃NO₅

SMILES:

O(CC)c1ccccc1C(=O)NCC(OCC(=O)c1cc(ccc1C)C)=O

InChI:

InChI=1/C21H23NO5/c1-4-26-19-8-6-5-7-16(19)21(25)22-12-20(24)27-13-18(23)17-11-14(2)9-10-15(17)3/h5-11H,4,12-13H2,1-3H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.749 kcal/mol

Physical Properties
Molecular Weight: 369.417 g/mol	logS: -5.36386	SlogP: 2.85804	Reactive groups: 1

Topological Properties
Globularity: 0.0059945	Sterimol/B1: 2.18378	Sterimol/B2: 2.39451	Sterimol/B3: 2.50967
Sterimol/B4: 8.40393	Sterimol/L: 20.5546

Surface and Volume Properties
Accessible surface: 693.79	Positive charged surface: 440.521	Negative charged surface: 253.269	Volume: 356.625
Hydrophobic surface: 559.026	Hydrophilic surface: 134.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.