MMsINC Database Search


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MMsINC code: MMs03289078

Type: Tautomer
Formula: C₂₁H₂₆N₂O₆

SMILES:

o1c2c(nc1/C(=C(/O)\C(OC)=O)/C(=O)C(=O)N(CCCC)CCCC)cccc2

InChI:

InChI=1/C21H26N2O6/c1-4-6-12-23(13-7-5-2)20(26)17(24)16(18(25)21(27)28-3)19-22-14-10-8-9-11-15(14)29-19/h8-11,25H,4-7,12-13H2,1-3H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.903 kcal/mol

Physical Properties
Molecular Weight: 402.447 g/mol	logS: -4.90426	SlogP: 3.2678	Reactive groups: 1

Topological Properties
Globularity: 0.618404	Sterimol/B1: 2.3621	Sterimol/B2: 4.32055	Sterimol/B3: 8.40163
Sterimol/B4: 9.868	Sterimol/L: 13.943

Surface and Volume Properties
Accessible surface: 677.588	Positive charged surface: 451.638	Negative charged surface: 225.95	Volume: 385.875
Hydrophobic surface: 500.3	Hydrophilic surface: 177.288

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:

Parent related molecule:

MMs03289077
PUBCHEM-ZINC05501743