MMsINC Database Search


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

MMsINC code: MMs03691592

Type: Neutral
Formula: C₂₀H₂₂N₂O₅

SMILES:

O(Cc1ccccc1)C(=O)N(CC(=O)NC(Cc1ccccc1)C(O)=O)C

InChI:

InChI=1/C20H22N2O5/c1-22(20(26)27-14-16-10-6-3-7-11-16)13-18(23)21-17(19(24)25)12-15-8-4-2-5-9-15/h2-11,17H,12-14H2,1H3,(H,21,23)(H,24,25)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3526 kcal/mol

Physical Properties
Molecular Weight: 370.405 g/mol	logS: -3.49962	SlogP: 2.33347	Reactive groups: 0

Topological Properties
Globularity: 0.0715762	Sterimol/B1: 3.23048	Sterimol/B2: 3.83666	Sterimol/B3: 4.31003
Sterimol/B4: 8.14578	Sterimol/L: 18.1514

Surface and Volume Properties
Accessible surface: 671.632	Positive charged surface: 419.642	Negative charged surface: 251.99	Volume: 354.875
Hydrophobic surface: 521.824	Hydrophilic surface: 149.808

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03691593
PUBCHEM-ZINC06375282