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MMsINC code: MMs01079252

Type: Ionized
Formula: C₁₃H₂₂NO₄+

SMILES:

O(CC(O)C[NH+](CCO)CCO)c1ccccc1

InChI:

InChI=1/C13H21NO4/c15-8-6-14(7-9-16)10-12(17)11-18-13-4-2-1-3-5-13/h1-5,12,15-17H,6-11H2/p+1/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1954 kcal/mol

Physical Properties
Molecular Weight: 256.322 g/mol	logS: -0.70114	SlogP: -1.7042	Reactive groups: 0

Topological Properties
Globularity: 0.0913145	Sterimol/B1: 3.47649	Sterimol/B2: 3.84384	Sterimol/B3: 4.01472
Sterimol/B4: 4.96346	Sterimol/L: 15.7224

Surface and Volume Properties
Accessible surface: 519.066	Positive charged surface: 397.979	Negative charged surface: 121.088	Volume: 261.5
Hydrophobic surface: 387.218	Hydrophilic surface: 131.848

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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:

MMs01079251
CHEMSTAR-ZINC01802655