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MMsINC code: MMs02086949

Type: Ionized
Formula: C₁₃H₂₀N₃O₄+

SMILES:

Oc1ccc(NC(=O)CC([NH2+]CCC[NH3+])C(=O)[O-])cc1

InChI:

InChI=1/C13H19N3O4/c14-6-1-7-15-11(13(19)20)8-12(18)16-9-2-4-10(17)5-3-9/h2-5,11,15,17H,1,6-8,14H2,(H,16,18)(H,19,20)/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.5828 kcal/mol

Physical Properties
Molecular Weight: 282.32 g/mol	logS: -0.97452	SlogP: -2.9653	Reactive groups: 0

Topological Properties
Globularity: 0.0263976	Sterimol/B1: 2.75809	Sterimol/B2: 3.0194	Sterimol/B3: 3.41837
Sterimol/B4: 7.2229	Sterimol/L: 16.6171

Surface and Volume Properties
Accessible surface: 544.793	Positive charged surface: 373.21	Negative charged surface: 171.584	Volume: 268.625
Hydrophobic surface: 293.096	Hydrophilic surface: 251.697

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

MMs02086948
IFLAB-ZINC05257861