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MMsINC code: MMs02006239

Type: Ionized
Formula: C₁₃H₂₅N₂O₄+

SMILES:

O(C(=O)C(N1CC[NH+](CC1)C)CC(OCC)=O)CC

InChI:

InChI=1/C13H24N2O4/c1-4-18-12(16)10-11(13(17)19-5-2)15-8-6-14(3)7-9-15/h11H,4-10H2,1-3H3/p+1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.363 kcal/mol

Physical Properties
Molecular Weight: 273.353 g/mol	logS: -0.86345	SlogP: -1.2984	Reactive groups: 1

Topological Properties
Globularity: 0.114237	Sterimol/B1: 2.15404	Sterimol/B2: 2.99313	Sterimol/B3: 4.08325
Sterimol/B4: 9.52312	Sterimol/L: 13.9963

Surface and Volume Properties
Accessible surface: 543.526	Positive charged surface: 442.344	Negative charged surface: 101.182	Volume: 278.75
Hydrophobic surface: 391.667	Hydrophilic surface: 151.859

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs02006238
IFLAB-ZINC03881207