MMsINC Database Search


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MMsINC code: MMs02322335

Type: Ionized
Formula: C₁₃H₁₉N₂O₅+

SMILES:

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

InChI:

InChI=1/C13H18N2O5/c1-3-14(4-2)9-10-19-13(16)8-6-11-5-7-12(20-11)15(17)18/h5-8H,3-4,9-10H2,1-2H3/p+1/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5089 kcal/mol

Physical Properties
Molecular Weight: 283.304 g/mol	logS: -3.65341	SlogP: 0.6689	Reactive groups: 0

Topological Properties
Globularity: 0.11096	Sterimol/B1: 2.49664	Sterimol/B2: 4.26042	Sterimol/B3: 5.73596
Sterimol/B4: 6.33807	Sterimol/L: 14.7361

Surface and Volume Properties
Accessible surface: 549.298	Positive charged surface: 327.417	Negative charged surface: 221.882	Volume: 271.5
Hydrophobic surface: 346.237	Hydrophilic surface: 203.061

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs02322334
NCID-ZINC01689933