MMsINC Database Search


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MMsINC code: MMs01481960

Type: Neutral
Formula: C₁₇H₁₆N₂O₆

SMILES:

O(CC(OCC(=O)Nc1cc(ccc1)C)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C17H16N2O6/c1-12-5-4-6-13(9-12)18-16(20)10-25-17(21)11-24-15-8-3-2-7-14(15)19(22)23/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.308 kcal/mol

Physical Properties
Molecular Weight: 344.323 g/mol	logS: -5.10401	SlogP: 2.46392	Reactive groups: 1

Topological Properties
Globularity: 0.0123998	Sterimol/B1: 2.27574	Sterimol/B2: 3.72482	Sterimol/B3: 4.01164
Sterimol/B4: 5.1386	Sterimol/L: 20.1648

Surface and Volume Properties
Accessible surface: 607.339	Positive charged surface: 336.403	Negative charged surface: 270.936	Volume: 307
Hydrophobic surface: 442.927	Hydrophilic surface: 164.412

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.