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MMsINC code: MMs02617064

Type: Neutral
Formula: C₁₇H₂₂N₂O₆

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)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.943 kcal/mol

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

Topological Properties
Globularity: 0.340985	Sterimol/B1: 2.79184	Sterimol/B2: 4.08471	Sterimol/B3: 6.15799
Sterimol/B4: 6.77674	Sterimol/L: 11.7374

Surface and Volume Properties
Accessible surface: 507.154	Positive charged surface: 325.768	Negative charged surface: 181.386	Volume: 313.5
Hydrophobic surface: 358.031	Hydrophilic surface: 149.123

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

MMs02617065
PEPTECH-ZINC04241049