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MMsINC code: MMs02616849

Type: Ionized
Formula: C₁₄H₁₇N₂O₆-

SMILES:

O(C(C)(C)C)C(=O)NC(CC(=O)[O-])c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-11(8-12(17)18)9-4-6-10(7-5-9)16(20)21/h4-7,11H,8H2,1-3H3,(H,15,19)(H,17,18)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.8163 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -3.5179	SlogP: 1.3961	Reactive groups: 0

Topological Properties
Globularity: 0.138509	Sterimol/B1: 3.10006	Sterimol/B2: 3.22792	Sterimol/B3: 4.0524
Sterimol/B4: 8.93385	Sterimol/L: 14.0885

Surface and Volume Properties
Accessible surface: 542.298	Positive charged surface: 286.362	Negative charged surface: 255.936	Volume: 278.5
Hydrophobic surface: 299.582	Hydrophilic surface: 242.716

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02616848
PEPTECH-ZINC02578576