MMsINC Database Search


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

MMsINC code: MMs01544122

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)CC(=O)c1c(C(OCC)=O)c([nH]c1C)C

InChI:

InChI=1/C20H24N2O5/c1-6-26-20(25)18-13(3)21-12(2)17(18)16(23)11-27-19(24)14-7-9-15(10-8-14)22(4)5/h7-10,21H,6,11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.931 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -3.57221	SlogP: 2.91394	Reactive groups: 0

Topological Properties
Globularity: 0.0544181	Sterimol/B1: 2.48372	Sterimol/B2: 3.54424	Sterimol/B3: 4.35764
Sterimol/B4: 10.4649	Sterimol/L: 19.292

Surface and Volume Properties
Accessible surface: 686.885	Positive charged surface: 459.73	Negative charged surface: 227.155	Volume: 364.375
Hydrophobic surface: 530.182	Hydrophilic surface: 156.703

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.