MMsINC Database Search


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MMsINC code: MMs00790996

Type: Neutral
Formula: C₁₆H₁₆N₂O₄

SMILES:

O(CC(=O)Nc1ccc([N+](=O)[O-])cc1)c1cc(ccc1C)C

InChI:

InChI=1/C16H16N2O4/c1-11-3-4-12(2)15(9-11)22-10-16(19)17-13-5-7-14(8-6-13)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)=99.0269 kcal/mol

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

Topological Properties
Globularity: 0.0151616	Sterimol/B1: 2.0929	Sterimol/B2: 2.55194	Sterimol/B3: 2.80303
Sterimol/B4: 7.43835	Sterimol/L: 17.9197

Surface and Volume Properties
Accessible surface: 557.565	Positive charged surface: 297.017	Negative charged surface: 260.548	Volume: 280.375
Hydrophobic surface: 429.071	Hydrophilic surface: 128.494

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.