MMsINC Database Search


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MMsINC code: MMs00787124

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccccc1[N+](=O)[O-])c1cc(ccc1C)C

InChI:

InChI=1/C16H16N2O4/c1-11-7-8-12(2)15(9-11)22-10-16(19)17-13-5-3-4-6-14(13)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)=101.25 kcal/mol

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

Topological Properties
Globularity: 0.0185016	Sterimol/B1: 2.27701	Sterimol/B2: 2.55438	Sterimol/B3: 3.42674
Sterimol/B4: 7.62204	Sterimol/L: 16.3167

Surface and Volume Properties
Accessible surface: 547.738	Positive charged surface: 294.933	Negative charged surface: 252.805	Volume: 279.125
Hydrophobic surface: 439.936	Hydrophilic surface: 107.802

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.