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MMsINC code: MMs01625894

Type: Ionized
Formula: C₁₃H₁₄N₂O₆-2

SMILES:

O=C([O-])c1cc([N+](=O)[O-])c(NCCCCCC(=O)[O-])cc1

InChI:

InChI=1/C13H16N2O6/c16-12(17)4-2-1-3-7-14-10-6-5-9(13(18)19)8-11(10)15(20)21/h5-6,8,14H,1-4,7H2,(H,16,17)(H,18,19)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2432 kcal/mol

Physical Properties
Molecular Weight: 294.263 g/mol	logS: -2.94494	SlogP: -0.3195	Reactive groups: 0

Topological Properties
Globularity: 0.0137353	Sterimol/B1: 2.46682	Sterimol/B2: 2.48295	Sterimol/B3: 2.53006
Sterimol/B4: 6.70203	Sterimol/L: 18.5742

Surface and Volume Properties
Accessible surface: 523.936	Positive charged surface: 256.887	Negative charged surface: 267.049	Volume: 258.5
Hydrophobic surface: 256.459	Hydrophilic surface: 267.477

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 0

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:

MMs01625893
ENAMINE-ZINC05588989