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MMsINC code: MMs00483553

Type: Neutral
Formula: C₁₄H₁₈N₂O₆

SMILES:

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

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-11(12(17)18)8-9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.282 kcal/mol

Physical Properties
Molecular Weight: 310.306 g/mol	logS: -3.437	SlogP: 2.11517	Reactive groups: 0

Topological Properties
Globularity: 0.123829	Sterimol/B1: 2.14459	Sterimol/B2: 4.06741	Sterimol/B3: 4.89545
Sterimol/B4: 8.3118	Sterimol/L: 13.442

Surface and Volume Properties
Accessible surface: 548.74	Positive charged surface: 292.846	Negative charged surface: 255.895	Volume: 278.875
Hydrophobic surface: 298.208	Hydrophilic surface: 250.532

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

MMs00483554
BACHEM-ZINC02545121