MMsINC Database Search


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

FDA-ZINC03831207

MMsINC code: MMs01727145

Type: Tautomer
Formula: C₂₀H₂₄N₂O₆

SMILES:

O(C(=O)C1C(C(C(OC)=O)C(N=C1C)=C)c1ccccc1[N+](=O)[O-])CC(C)C

InChI:

InChI=1/C20H24N2O6/c1-11(2)10-28-20(24)17-13(4)21-12(3)16(19(23)27-5)18(17)14-8-6-7-9-15(14)22(25)26/h6-9,11,16-18H,3,10H2,1-2,4-5H3/t16-,17+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.215 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 388.42 g/mol	logS: -4.28885	SlogP: 3.2712	Reactive groups: 1

Topological Properties
Globularity: 0.2043	Sterimol/B1: 3.67573	Sterimol/B2: 4.27069	Sterimol/B3: 6.12349
Sterimol/B4: 6.51953	Sterimol/L: 16.0844

Surface and Volume Properties
Accessible surface: 602.765	Positive charged surface: 399.424	Negative charged surface: 203.341	Volume: 357.375
Hydrophobic surface: 454.087	Hydrophilic surface: 148.678

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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:

MMs01727142
FDA-ZINC03831207