MMsINC Database Search


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MMsINC code: MMs00606296

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1cccc(C)c1C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-11-4-3-5-15(12(11)2)17-16(19)10-22-14-8-6-13(7-9-14)18(20)21/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)=107.804 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.85631	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0119518	Sterimol/B1: 2.29976	Sterimol/B2: 2.90624	Sterimol/B3: 3.19825
Sterimol/B4: 5.55867	Sterimol/L: 18.6257

Surface and Volume Properties
Accessible surface: 542.714	Positive charged surface: 281.22	Negative charged surface: 261.494	Volume: 280.25
Hydrophobic surface: 416.233	Hydrophilic surface: 126.481

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

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Ions/Tautomers related molecules: no related molecules available.