MMsINC Database Search


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

MMsINC code: MMs00075140

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(C)c1ccccc1CNC(=O)c1cc([N+](=O)[O-])c(cc1)C

InChI:

InChI=1/C16H16N2O4/c1-11-7-8-12(9-14(11)18(20)21)16(19)17-10-13-5-3-4-6-15(13)22-2/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)=79.3751 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.29999	SlogP: 3.10822	Reactive groups: 0

Topological Properties
Globularity: 0.111192	Sterimol/B1: 2.84474	Sterimol/B2: 3.15759	Sterimol/B3: 5.15405
Sterimol/B4: 5.35366	Sterimol/L: 15.8472

Surface and Volume Properties
Accessible surface: 545.56	Positive charged surface: 310.91	Negative charged surface: 234.65	Volume: 280.5
Hydrophobic surface: 425.479	Hydrophilic surface: 120.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.