MMsINC Database Search


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

MMsINC code: MMs02886605

Type: Neutral
Formula: C₂₁H₂₂N₂O₆

SMILES:

O(C(=O)C)c1cc(N(C)C)ccc1C(=O)c1ccc(NC(=O)C)cc1C(OC)=O

InChI:

InChI=1/C21H22N2O6/c1-12(24)22-14-6-8-16(18(10-14)21(27)28-5)20(26)17-9-7-15(23(3)4)11-19(17)29-13(2)25/h6-11H,1-5H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.09 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -4.3298	SlogP: 2.6539	Reactive groups: 0

Topological Properties
Globularity: 0.168357	Sterimol/B1: 4.367	Sterimol/B2: 5.05529	Sterimol/B3: 5.79316
Sterimol/B4: 7.87567	Sterimol/L: 17.0403

Surface and Volume Properties
Accessible surface: 665.195	Positive charged surface: 486.978	Negative charged surface: 178.217	Volume: 373.875
Hydrophobic surface: 554.38	Hydrophilic surface: 110.815

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.