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MMsINC code: MMs01945846

Type: Ionized
Formula: C₁₆H₁₇N₂O₆-

SMILES:

O=C1N(c2c(CC1C(=O)[O-])cc([N+](=O)[O-])cc2)CCCCC(=O)C

InChI:

InChI=1/C16H18N2O6/c1-10(19)4-2-3-7-17-14-6-5-12(18(23)24)8-11(14)9-13(15(17)20)16(21)22/h5-6,8,13H,2-4,7,9H2,1H3,(H,21,22)/p-1/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1964 kcal/mol

Physical Properties
Molecular Weight: 333.32 g/mol	logS: -3.09202	SlogP: 0.60927	Reactive groups: 1

Topological Properties
Globularity: 0.0737039	Sterimol/B1: 3.25427	Sterimol/B2: 4.37932	Sterimol/B3: 5.53592
Sterimol/B4: 6.33125	Sterimol/L: 16.5751

Surface and Volume Properties
Accessible surface: 560.871	Positive charged surface: 288.403	Negative charged surface: 272.469	Volume: 296.25
Hydrophobic surface: 331.795	Hydrophilic surface: 229.076

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01945845
IBS-ZINC05422480