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MMsINC code: MMs01684094

Type: Neutral
Formula: C₁₉H₂₄N₂O₆

SMILES:

O(CC(=O)c1cc(n(CCCOC)c1C)C)c1ccc(OC)cc1[N+](=O)[O-]

InChI:

InChI=1/C19H24N2O6/c1-13-10-16(14(2)20(13)8-5-9-25-3)18(22)12-27-19-7-6-15(26-4)11-17(19)21(23)24/h6-7,10-11H,5,8-9,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.721 kcal/mol

Physical Properties
Molecular Weight: 376.409 g/mol	logS: -3.68354	SlogP: 3.58634	Reactive groups: 0

Topological Properties
Globularity: 0.0250883	Sterimol/B1: 2.18356	Sterimol/B2: 2.52561	Sterimol/B3: 4.69331
Sterimol/B4: 8.6023	Sterimol/L: 21.203

Surface and Volume Properties
Accessible surface: 669.133	Positive charged surface: 452.423	Negative charged surface: 216.711	Volume: 356.625
Hydrophobic surface: 539.619	Hydrophilic surface: 129.514

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.