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MMsINC code: MMs01945845

Type: Neutral
Formula: C₁₆H₁₈N₂O₆

SMILES:

O=C1N(c2c(CC1C(O)=O)cc([N+](=O)[O-])cc2)CCCCC(=O)C

InChI:

InChI=1/C16H18N2O6/c1-10(19)4-2-3-7-17-14-6-5-12(18(23)24)8-11(14)9-13(15(17)20)16(21)22/h5-6,8,13H,2-4,7,9H2,1H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3638 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -2.83157	SlogP: 1.94397	Reactive groups: 1

Topological Properties
Globularity: 0.0948986	Sterimol/B1: 3.33281	Sterimol/B2: 4.43137	Sterimol/B3: 5.66051
Sterimol/B4: 5.6905	Sterimol/L: 16.1505

Surface and Volume Properties
Accessible surface: 559.796	Positive charged surface: 313.077	Negative charged surface: 246.719	Volume: 294
Hydrophobic surface: 331.526	Hydrophilic surface: 228.27

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01945846
IBS-ZINC05422480