MMsINC Database Search


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

MMsINC code: MMs00771192

Type: Neutral
Formula: C₁₆H₁₆N₂O₅

SMILES:

O(CC(=O)Nc1ccc(cc1[N+](=O)[O-])C)c1ccc(OC)cc1

InChI:

InChI=1/C16H16N2O5/c1-11-3-8-14(15(9-11)18(20)21)17-16(19)10-23-13-6-4-12(22-2)5-7-13/h3-9H,10H2,1-2H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.843 kcal/mol

Physical Properties
Molecular Weight: 316.313 g/mol	logS: -4.74622	SlogP: 2.92932	Reactive groups: 0

Topological Properties
Globularity: 0.010514	Sterimol/B1: 2.66156	Sterimol/B2: 2.73957	Sterimol/B3: 3.57022
Sterimol/B4: 6.12125	Sterimol/L: 19.2194

Surface and Volume Properties
Accessible surface: 568.16	Positive charged surface: 329.271	Negative charged surface: 238.889	Volume: 286.375
Hydrophobic surface: 439.933	Hydrophilic surface: 128.227

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.