MMsINC Database Search


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

MMsINC code: MMs01504147

Type: Neutral
Formula: C₂₀H₂₂N₂O₆

SMILES:

O(C)c1ccc(cc1NC(=O)c1cc(cc([N+](=O)[O-])c1)C(OC)=O)C(C)(C)C

InChI:

InChI=1/C20H22N2O6/c1-20(2,3)14-6-7-17(27-4)16(11-14)21-18(23)12-8-13(19(24)28-5)10-15(9-12)22(25)26/h6-11H,1-5H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.293 kcal/mol

Physical Properties
Molecular Weight: 386.404 g/mol	logS: -6.59679	SlogP: 3.9398	Reactive groups: 0

Topological Properties
Globularity: 0.0392757	Sterimol/B1: 3.40822	Sterimol/B2: 3.43707	Sterimol/B3: 3.76454
Sterimol/B4: 8.67349	Sterimol/L: 17.5336

Surface and Volume Properties
Accessible surface: 659.684	Positive charged surface: 413.18	Negative charged surface: 246.504	Volume: 355.375
Hydrophobic surface: 449.869	Hydrophilic surface: 209.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.