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MMsINC code: MMs02617073

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1cc([N+](=O)[O-])ccc1)C(O)=O

InChI:

InChI=1/C17H22N2O6/c1-16(2,3)25-15(22)18-9-5-8-17(18,14(20)21)11-12-6-4-7-13(10-12)19(23)24/h4,6-7,10H,5,8-9,11H2,1-3H3,(H,20,21)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.267 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -3.88339	SlogP: 2.99157	Reactive groups: 0

Topological Properties
Globularity: 0.180971	Sterimol/B1: 2.64794	Sterimol/B2: 3.6443	Sterimol/B3: 5.27248
Sterimol/B4: 7.35716	Sterimol/L: 14.3208

Surface and Volume Properties
Accessible surface: 547.696	Positive charged surface: 315.505	Negative charged surface: 232.191	Volume: 317.125
Hydrophobic surface: 339.523	Hydrophilic surface: 208.173

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02617074
PEPTECH-ZINC04241062