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MMsINC code: MMs01536427

Type: Neutral
Formula: C₁₈H₁₈N₂O₅

SMILES:

O(Cc1ccc([N+](=O)[O-])cc1)C(=O)CC(NC(=O)C)c1ccccc1

InChI:

InChI=1/C18H18N2O5/c1-13(21)19-17(15-5-3-2-4-6-15)11-18(22)25-12-14-7-9-16(10-8-14)20(23)24/h2-10,17H,11-12H2,1H3,(H,19,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2239 kcal/mol

Physical Properties
Molecular Weight: 342.351 g/mol	logS: -4.38659	SlogP: 3.2674	Reactive groups: 1

Topological Properties
Globularity: 0.0738713	Sterimol/B1: 2.06471	Sterimol/B2: 3.74306	Sterimol/B3: 4.01333
Sterimol/B4: 8.28425	Sterimol/L: 17.7868

Surface and Volume Properties
Accessible surface: 618.98	Positive charged surface: 323.766	Negative charged surface: 295.213	Volume: 316.125
Hydrophobic surface: 462.405	Hydrophilic surface: 156.575

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.