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MMsINC code: MMs02616518

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

O(C(C)(C)C)C(=O)NC(CC(O)=O)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-10(8-12(17)18)9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5277 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.25745	SlogP: 2.7308	Reactive groups: 0

Topological Properties
Globularity: 0.152432	Sterimol/B1: 3.81806	Sterimol/B2: 3.94249	Sterimol/B3: 4.0356
Sterimol/B4: 8.09371	Sterimol/L: 13.0615

Surface and Volume Properties
Accessible surface: 529.949	Positive charged surface: 297.725	Negative charged surface: 232.224	Volume: 277.5
Hydrophobic surface: 301.074	Hydrophilic surface: 228.875

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

MMs02616519
PEPTECH-ZINC02389160