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MMsINC code: MMs01473319

Type: Neutral
Formula: C₁₉H₂₂N₂O₆

SMILES:

O(C(=O)c1cccc(C)c1[N+](=O)[O-])CC(=O)c1cc(n(CCOC)c1C)C

InChI:

InChI=1/C19H22N2O6/c1-12-6-5-7-15(18(12)21(24)25)19(23)27-11-17(22)16-10-13(2)20(14(16)3)8-9-26-4/h5-7,10H,8-9,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3867 kcal/mol

Physical Properties
Molecular Weight: 374.393 g/mol	logS: -3.92321	SlogP: 3.27406	Reactive groups: 0

Topological Properties
Globularity: 0.0268177	Sterimol/B1: 3.18678	Sterimol/B2: 3.91632	Sterimol/B3: 4.65437
Sterimol/B4: 5.39032	Sterimol/L: 20.9745

Surface and Volume Properties
Accessible surface: 660.065	Positive charged surface: 401.745	Negative charged surface: 258.32	Volume: 352
Hydrophobic surface: 515.569	Hydrophilic surface: 144.496

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.