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MMsINC code: MMs03077768

Type: Ionized
Formula: C₁₃H₂₂N₃O₅+

SMILES:

O1C(C[NH+](CCO)C)C(O)CC1N1C=C(C)C(=O)NC1=O

InChI:

InChI=1/C13H21N3O5/c1-8-6-16(13(20)14-12(8)19)11-5-9(18)10(21-11)7-15(2)3-4-17/h6,9-11,17-18H,3-5,7H2,1-2H3,(H,14,19,20)/p+1/t9-,10+,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.8014 kcal/mol

Physical Properties
Molecular Weight: 300.335 g/mol	logS: -0.16641	SlogP: -2.5751	Reactive groups: 0

Topological Properties
Globularity: 0.159407	Sterimol/B1: 2.78817	Sterimol/B2: 4.54898	Sterimol/B3: 4.63585
Sterimol/B4: 6.05389	Sterimol/L: 13.8173

Surface and Volume Properties
Accessible surface: 508.86	Positive charged surface: 390.623	Negative charged surface: 118.237	Volume: 279.75
Hydrophobic surface: 318.185	Hydrophilic surface: 190.675

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 3

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:

MMs03077767
PUBCHEM-ZINC03842437