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MMsINC code: MMs02617065

Type: Ionized
Formula: C₁₇H₂₁N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1(Cc1ccccc1[N+](=O)[O-])C(=O)[O-]

InChI:

InChI=1/C17H22N2O6/c1-16(2,3)25-15(22)18-10-6-9-17(18,14(20)21)11-12-7-4-5-8-13(12)19(23)24/h4-5,7-8H,6,9-11H2,1-3H3,(H,20,21)/p-1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7885 kcal/mol

Physical Properties
Molecular Weight: 349.363 g/mol	logS: -4.14384	SlogP: 1.65687	Reactive groups: 0

Topological Properties
Globularity: 0.324469	Sterimol/B1: 2.95443	Sterimol/B2: 5.2311	Sterimol/B3: 6.62543
Sterimol/B4: 6.73174	Sterimol/L: 11.7047

Surface and Volume Properties
Accessible surface: 525.504	Positive charged surface: 309.774	Negative charged surface: 215.729	Volume: 322.75
Hydrophobic surface: 368.975	Hydrophilic surface: 156.529

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02617064
PEPTECH-ZINC04241049