MMsINC Database Search


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

MMsINC code: MMs01547144

Type: Neutral
Formula: C₂₂H₂₈N₂O₆

SMILES:

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

InChI:

InChI=1/C22H28N2O6/c1-6-28-17-10-8-16(9-11-17)12-24(5)18(25)13-30-21(26)19-14(3)20(23-15(19)4)22(27)29-7-2/h8-11,23H,6-7,12-13H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1649 kcal/mol

Physical Properties
Molecular Weight: 416.474 g/mol	logS: -3.75762	SlogP: 3.28874	Reactive groups: 0

Topological Properties
Globularity: 0.0437787	Sterimol/B1: 2.22914	Sterimol/B2: 4.08399	Sterimol/B3: 4.2091
Sterimol/B4: 8.96255	Sterimol/L: 23.0218

Surface and Volume Properties
Accessible surface: 771.864	Positive charged surface: 526.43	Negative charged surface: 245.433	Volume: 403.25
Hydrophobic surface: 583.759	Hydrophilic surface: 188.105

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.