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MMsINC code: MMs01755004

Type: Ionized
Formula: C₁₃H₁₅N₂O₅-

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCC(CC)C(=O)[O-]

InChI:

InChI=1/C13H16N2O5/c1-2-9(13(17)18)6-7-12(16)14-10-4-3-5-11(8-10)15(19)20/h3-5,8-9H,2,6-7H2,1H3,(H,14,16)(H,17,18)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7086 kcal/mol

Physical Properties
Molecular Weight: 279.272 g/mol	logS: -3.31609	SlogP: 1.0896	Reactive groups: 0

Topological Properties
Globularity: 0.0902537	Sterimol/B1: 2.31195	Sterimol/B2: 3.47848	Sterimol/B3: 5.4895
Sterimol/B4: 5.58233	Sterimol/L: 14.9725

Surface and Volume Properties
Accessible surface: 512.056	Positive charged surface: 247.643	Negative charged surface: 264.413	Volume: 251.5
Hydrophobic surface: 294.729	Hydrophilic surface: 217.327

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

search links for this molecule:

Parent related molecule:

MMs01755003
IBS-ZINC00554201