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MMsINC code: MMs01772114

Type: Ionized
Formula: C₁₄H₁₇N₂O₅-

SMILES:

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

InChI:

InChI=1/C14H18N2O5/c1-2-4-10(14(18)19)7-8-13(17)15-11-5-3-6-12(9-11)16(20)21/h3,5-6,9-10H,2,4,7-8H2,1H3,(H,15,17)(H,18,19)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5853 kcal/mol

Physical Properties
Molecular Weight: 293.299 g/mol	logS: -3.83131	SlogP: 1.4797	Reactive groups: 0

Topological Properties
Globularity: 0.0196178	Sterimol/B1: 2.63725	Sterimol/B2: 3.81015	Sterimol/B3: 4.1382
Sterimol/B4: 5.16656	Sterimol/L: 18.8331

Surface and Volume Properties
Accessible surface: 543.792	Positive charged surface: 283.059	Negative charged surface: 260.733	Volume: 269.5
Hydrophobic surface: 326.254	Hydrophilic surface: 217.538

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:

MMs01772113
IBS-ZINC01741571