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MMsINC code: MMs02616748

Type: Ionized
Formula: C₁₄H₁₇N₂O₆-

SMILES:

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

InChI:

InChI=1/C14H18N2O6/c1-14(2,3)22-13(19)15-10(12(17)18)8-9-6-4-5-7-11(9)16(20)21/h4-7,10H,8H2,1-3H3,(H,15,19)(H,17,18)/p-1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.7791 kcal/mol

Physical Properties
Molecular Weight: 309.298 g/mol	logS: -3.69745	SlogP: 0.78047	Reactive groups: 0

Topological Properties
Globularity: 0.213315	Sterimol/B1: 2.9244	Sterimol/B2: 5.53968	Sterimol/B3: 5.57082
Sterimol/B4: 5.98485	Sterimol/L: 12.8915

Surface and Volume Properties
Accessible surface: 502.462	Positive charged surface: 268.536	Negative charged surface: 233.926	Volume: 279.125
Hydrophobic surface: 281.399	Hydrophilic surface: 221.063

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:

MMs02616747
PEPTECH-ZINC02574693