MMsINC Database Search


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MMsINC code: MMs01407691

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1cc(C)c(cc1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C16H16N2O4/c1-11-7-8-13(9-12(11)2)17-16(19)10-22-15-6-4-3-5-14(15)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)=109.968 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -5.16976	SlogP: 3.22914	Reactive groups: 0

Topological Properties
Globularity: 0.0181079	Sterimol/B1: 2.57401	Sterimol/B2: 3.16515	Sterimol/B3: 3.77674
Sterimol/B4: 5.32031	Sterimol/L: 17.2319

Surface and Volume Properties
Accessible surface: 545.997	Positive charged surface: 294.748	Negative charged surface: 251.249	Volume: 278
Hydrophobic surface: 426.383	Hydrophilic surface: 119.614

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