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MMsINC code: MMs02616739

Type: Neutral
Formula: C₁₅H₂₀N₂O₆

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccc([N+](=O)[O-])cc1)CC(O)=O

InChI:

InChI=1/C15H20N2O6/c1-15(2,3)23-14(20)16-11(9-13(18)19)8-10-4-6-12(7-5-10)17(21)22/h4-7,11H,8-9H2,1-3H3,(H,16,20)(H,18,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5774 kcal/mol

Physical Properties
Molecular Weight: 324.333 g/mol	logS: -3.31892	SlogP: 2.50527	Reactive groups: 0

Topological Properties
Globularity: 0.178945	Sterimol/B1: 2.86841	Sterimol/B2: 3.80355	Sterimol/B3: 4.25858
Sterimol/B4: 7.89716	Sterimol/L: 14.3242

Surface and Volume Properties
Accessible surface: 534.926	Positive charged surface: 310.067	Negative charged surface: 224.859	Volume: 293.25
Hydrophobic surface: 299.189	Hydrophilic surface: 235.737

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

MMs02616740
PEPTECH-ZINC02572732