MMsINC Database Search


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

MMsINC code: MMs00119552

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

Oc1cc(C)c(cc1NC(=O)c1cc([N+](=O)[O-])c(cc1)C)C

InChI:

InChI=1/C16H16N2O4/c1-9-4-5-12(8-14(9)18(21)22)16(20)17-13-6-10(2)11(3)7-15(13)19/h4-8,19H,1-3H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.02 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.89146	SlogP: 3.47796	Reactive groups: 0

Topological Properties
Globularity: 0.019926	Sterimol/B1: 2.69733	Sterimol/B2: 3.57193	Sterimol/B3: 4.24396
Sterimol/B4: 5.10267	Sterimol/L: 16.1062

Surface and Volume Properties
Accessible surface: 537.951	Positive charged surface: 284.306	Negative charged surface: 253.646	Volume: 276.75
Hydrophobic surface: 386.456	Hydrophilic surface: 151.495

Pharmacophoric Properties
Hydrogen bond donors: 2	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.