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MMsINC code: MMs02617258

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

SMILES:

O(C(C)(C)C)C(=O)N1CC(CC1C(O)=O)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H22N2O6/c1-17(2,3)25-16(22)18-10-12(9-14(18)15(20)21)8-11-4-6-13(7-5-11)19(23)24/h4-7,12,14H,8-10H2,1-3H3,(H,20,21)/t12-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6478 kcal/mol

Physical Properties
Molecular Weight: 350.371 g/mol	logS: -3.75795	SlogP: 2.84747	Reactive groups: 0

Topological Properties
Globularity: 0.11902	Sterimol/B1: 2.25861	Sterimol/B2: 4.46201	Sterimol/B3: 4.92299
Sterimol/B4: 7.56616	Sterimol/L: 14.6549

Surface and Volume Properties
Accessible surface: 599.709	Positive charged surface: 347.061	Negative charged surface: 252.648	Volume: 321.25
Hydrophobic surface: 371.176	Hydrophilic surface: 228.533

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02617259
PEPTECH-ZINC04241417