MMsINC Database Search


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

MMsINC code: MMs01538425

Type: Neutral
Formula: C₁₉H₂₀N₂O₆

SMILES:

O(C(C)C)c1ccc(cc1)C(OCC(=O)Nc1cc([N+](=O)[O-])ccc1C)=O

InChI:

InChI=1/C19H20N2O6/c1-12(2)27-16-8-5-14(6-9-16)19(23)26-11-18(22)20-17-10-15(21(24)25)7-4-13(17)3/h4-10,12H,11H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.974 kcal/mol

Physical Properties
Molecular Weight: 372.377 g/mol	logS: -5.41854	SlogP: 3.48592	Reactive groups: 0

Topological Properties
Globularity: 0.0182088	Sterimol/B1: 2.27572	Sterimol/B2: 3.10914	Sterimol/B3: 3.81022
Sterimol/B4: 8.19752	Sterimol/L: 20.3393

Surface and Volume Properties
Accessible surface: 654.079	Positive charged surface: 362.4	Negative charged surface: 291.678	Volume: 340.875
Hydrophobic surface: 451.396	Hydrophilic surface: 202.683

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.