MMsINC Database Search


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MMsINC code: MMs02318866

Type: Ionized
Formula: C₁₃H₁₇N₂O₅+

SMILES:

o1c(ccc1[N+](=O)[O-])\C=C\C(=O)CC[NH+]1CCOCC1

InChI:

InChI=1/C13H16N2O5/c16-11(5-6-14-7-9-19-10-8-14)1-2-12-3-4-13(20-12)15(17)18/h1-4H,5-10H2/p+1/b2-1+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4345 kcal/mol

Physical Properties
Molecular Weight: 281.288 g/mol	logS: -3.09557	SlogP: 0.0753	Reactive groups: 1

Topological Properties
Globularity: 0.0244103	Sterimol/B1: 2.80636	Sterimol/B2: 3.09095	Sterimol/B3: 3.27955
Sterimol/B4: 6.18185	Sterimol/L: 17.3614

Surface and Volume Properties
Accessible surface: 530.708	Positive charged surface: 331.958	Negative charged surface: 198.75	Volume: 258.125
Hydrophobic surface: 354.233	Hydrophilic surface: 176.475

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs02318864
NCID-ZINC01685722