MMsINC Database Search


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MMsINC code: MMs00757888

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1CC)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C16H16N2O4/c1-2-12-5-3-4-6-15(12)17-16(19)11-22-14-9-7-13(8-10-14)18(20)21/h3-10H,2,11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7951 kcal/mol

Physical Properties
Molecular Weight: 300.314 g/mol	logS: -4.89761	SlogP: 3.17467	Reactive groups: 0

Topological Properties
Globularity: 0.0180735	Sterimol/B1: 2.23385	Sterimol/B2: 2.52186	Sterimol/B3: 3.46004
Sterimol/B4: 7.48267	Sterimol/L: 17.7633

Surface and Volume Properties
Accessible surface: 546.609	Positive charged surface: 284.616	Negative charged surface: 261.993	Volume: 277.75
Hydrophobic surface: 402.585	Hydrophilic surface: 144.024

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.