MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00791669

Type: Ionized
Formula: C₁₃H₂₁N₂O₄+

SMILES:

O(CC(O)C[NH+](CC)CC)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H20N2O4/c1-3-14(4-2)9-11(16)10-19-13-8-6-5-7-12(13)15(17)18/h5-8,11,16H,3-4,9-10H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0087 kcal/mol

Physical Properties
Molecular Weight: 269.321 g/mol	logS: -2.55087	SlogP: 0.2592	Reactive groups: 0

Topological Properties
Globularity: 0.118807	Sterimol/B1: 2.13012	Sterimol/B2: 2.22384	Sterimol/B3: 5.45306
Sterimol/B4: 6.57135	Sterimol/L: 14.3625

Surface and Volume Properties
Accessible surface: 505.609	Positive charged surface: 324.865	Negative charged surface: 180.744	Volume: 262.5
Hydrophobic surface: 371.213	Hydrophilic surface: 134.396

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

MMs00791668
CHEMBRIDGE-ZINC04819644