MMsINC Database Search


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

MMsINC code: MMs01518269

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)c1[nH]c(C)c(C(=O)C)c1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O5/c1-9-15(11(3)19)10(2)17-16(9)14(20)8-23-13-6-4-12(5-7-13)18(21)22/h4-7,17H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.4887 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -3.70701	SlogP: 3.00404	Reactive groups: 0

Topological Properties
Globularity: 0.0185177	Sterimol/B1: 2.02602	Sterimol/B2: 2.89228	Sterimol/B3: 3.52639
Sterimol/B4: 7.27105	Sterimol/L: 18.2565

Surface and Volume Properties
Accessible surface: 558.449	Positive charged surface: 280.305	Negative charged surface: 278.143	Volume: 286.25
Hydrophobic surface: 382.082	Hydrophilic surface: 176.367

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.