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MMsINC code: MMs02318864

Type: Neutral
Formula: C₁₃H₁₆N₂O₅

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\C(=O)CCN1CCOCC1

InChI:

InChI=1/C13H16N2O5/c16-11(5-6-14-7-9-19-10-8-14)1-2-12-3-4-13(20-12)15(17)18/h1-4H,5-10H2/b2-1+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2622 kcal/mol

Physical Properties
Molecular Weight: 280.28 g/mol	logS: -3.11996	SlogP: 1.4924	Reactive groups: 1

Topological Properties
Globularity: 0.0246718	Sterimol/B1: 2.58748	Sterimol/B2: 2.96254	Sterimol/B3: 3.39039
Sterimol/B4: 6.23015	Sterimol/L: 17.5023

Surface and Volume Properties
Accessible surface: 523.874	Positive charged surface: 326.676	Negative charged surface: 197.198	Volume: 254.375
Hydrophobic surface: 371.347	Hydrophilic surface: 152.527

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

MMs02318866
NCID-ZINC01685722