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MMsINC code: MMs00816925

Type: Neutral
Formula: C₁₂H₁₄N₂O₅

SMILES:

O1CCCC1CNc1ccc(cc1[N+](=O)[O-])C(O)=O

InChI:

InChI=1/C12H14N2O5/c15-12(16)8-3-4-10(11(6-8)14(17)18)13-7-9-2-1-5-19-9/h3-4,6,9,13H,1-2,5,7H2,(H,15,16)/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.3274 kcal/mol

Physical Properties
Molecular Weight: 266.253 g/mol	logS: -2.63599	SlogP: 1.8839	Reactive groups: 0

Topological Properties
Globularity: 0.03728	Sterimol/B1: 2.50897	Sterimol/B2: 3.00445	Sterimol/B3: 3.2485
Sterimol/B4: 6.69998	Sterimol/L: 15.063

Surface and Volume Properties
Accessible surface: 476.504	Positive charged surface: 288.548	Negative charged surface: 187.956	Volume: 232.25
Hydrophobic surface: 289.465	Hydrophilic surface: 187.039

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

MMs00816926
CHEMBRIDGE-ZINC04978110