MMsINC Database Search


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

MMsINC code: MMs01565557

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(C)c1ccc(cc1)CNC(=O)C(OC(=O)c1cc(NC(=O)C)ccc1)C

InChI:

InChI=1/C20H22N2O5/c1-13(19(24)21-12-15-7-9-18(26-3)10-8-15)27-20(25)16-5-4-6-17(11-16)22-14(2)23/h4-11,13H,12H2,1-3H3,(H,21,24)(H,22,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6018 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -4.29412	SlogP: 2.7817	Reactive groups: 0

Topological Properties
Globularity: 0.0345501	Sterimol/B1: 2.08805	Sterimol/B2: 4.34976	Sterimol/B3: 5.4403
Sterimol/B4: 6.07339	Sterimol/L: 22.3162

Surface and Volume Properties
Accessible surface: 683.551	Positive charged surface: 432.656	Negative charged surface: 250.895	Volume: 355.5
Hydrophobic surface: 523.227	Hydrophilic surface: 160.324

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.