MMsINC Database Search


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MMsINC code: MMs01615867

Type: Neutral
Formula: C₂₀H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1-c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C20H16N2O4/c23-20(14-26-19-13-7-6-12-18(19)22(24)25)21-17-11-5-4-10-16(17)15-8-2-1-3-9-15/h1-13H,14H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.337 kcal/mol

Physical Properties
Molecular Weight: 348.358 g/mol	logS: -6.6483	SlogP: 4.2793	Reactive groups: 0

Topological Properties
Globularity: 0.030732	Sterimol/B1: 2.55704	Sterimol/B2: 2.72349	Sterimol/B3: 3.39796
Sterimol/B4: 9.52755	Sterimol/L: 15.4669

Surface and Volume Properties
Accessible surface: 597.177	Positive charged surface: 301.292	Negative charged surface: 291.928	Volume: 323
Hydrophobic surface: 490.458	Hydrophilic surface: 106.719

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.