MMsINC Database Search


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

MMsINC code: MMs00605892

Type: Neutral
Formula: C₁₇H₁₈N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1C(C)C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H18N2O4/c1-12(2)15-5-3-4-6-16(15)18-17(20)11-23-14-9-7-13(8-10-14)19(21)22/h3-10,12H,11H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.858 kcal/mol

Physical Properties
Molecular Weight: 314.341 g/mol	logS: -5.41283	SlogP: 3.7357	Reactive groups: 0

Topological Properties
Globularity: 0.0302709	Sterimol/B1: 2.43963	Sterimol/B2: 2.56902	Sterimol/B3: 4.78204
Sterimol/B4: 7.4705	Sterimol/L: 17.6348

Surface and Volume Properties
Accessible surface: 575.887	Positive charged surface: 306.919	Negative charged surface: 268.968	Volume: 294.875
Hydrophobic surface: 411.835	Hydrophilic surface: 164.052

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.