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MMsINC code: MMs00483160

Type: Ionized
Formula: C₁₀H₂₂N₃O₄+

SMILES:

OC(C(NC(=O)C([NH3+])CCCC[NH3+])C(=O)[O-])C

InChI:

InChI=1/C10H21N3O4/c1-6(14)8(10(16)17)13-9(15)7(12)4-2-3-5-11/h6-8,14H,2-5,11-12H2,1H3,(H,13,15)(H,16,17)/p+1/t6-,7+,8+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.7627 kcal/mol

Physical Properties
Molecular Weight: 248.303 g/mol	logS: -0.08332	SlogP: -4.3754	Reactive groups: 0

Topological Properties
Globularity: 0.0841545	Sterimol/B1: 2.22597	Sterimol/B2: 4.70159	Sterimol/B3: 4.81848
Sterimol/B4: 5.62124	Sterimol/L: 14.6421

Surface and Volume Properties
Accessible surface: 499.634	Positive charged surface: 368.182	Negative charged surface: 131.451	Volume: 241.125
Hydrophobic surface: 204.653	Hydrophilic surface: 294.981

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

MMs00483159
BACHEM-ZINC02392314