MMsINC Database Search


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

MMsINC code: MMs01410334

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C)c1c(cccc1OC)C(OCC(=O)Nc1ccccc1C(=O)NC1CC1)=O

InChI:

InChI=1/C21H22N2O6/c1-27-17-9-5-7-15(19(17)28-2)21(26)29-12-18(24)23-16-8-4-3-6-14(16)20(25)22-13-10-11-13/h3-9,13H,10-12H2,1-2H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=131.207 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.56231	SlogP: 2.3915	Reactive groups: 0

Topological Properties
Globularity: 0.0277302	Sterimol/B1: 2.8434	Sterimol/B2: 4.40912	Sterimol/B3: 4.5583
Sterimol/B4: 6.74436	Sterimol/L: 20.7904

Surface and Volume Properties
Accessible surface: 706.774	Positive charged surface: 480.857	Negative charged surface: 225.916	Volume: 372.5
Hydrophobic surface: 552.311	Hydrophilic surface: 154.463

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.