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MMsINC code: MMs01625893

Type: Neutral
Formula: C₁₃H₁₆N₂O₆

SMILES:

OC(=O)c1cc([N+](=O)[O-])c(NCCCCCC(O)=O)cc1

InChI:

InChI=1/C13H16N2O6/c16-12(17)4-2-1-3-7-14-10-6-5-9(13(18)19)8-11(10)15(20)21/h5-6,8,14H,1-4,7H2,(H,16,17)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5367 kcal/mol

Physical Properties
Molecular Weight: 296.279 g/mol	logS: -2.42404	SlogP: 2.3499	Reactive groups: 0

Topological Properties
Globularity: 0.0123029	Sterimol/B1: 2.42137	Sterimol/B2: 2.52612	Sterimol/B3: 2.5901
Sterimol/B4: 6.76497	Sterimol/L: 18.6531

Surface and Volume Properties
Accessible surface: 536.824	Positive charged surface: 309.686	Negative charged surface: 227.138	Volume: 259.75
Hydrophobic surface: 255.103	Hydrophilic surface: 281.721

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 4	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

MMs01625894
ENAMINE-ZINC05588989