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MMsINC code: MMs02546943

Type: Ionized
Formula: C₈H₁₆NO₄+

SMILES:

O(C(=O)C([NH+](C)C)CC(OC)=O)C

InChI:

InChI=1/C8H15NO4/c1-9(2)6(8(11)13-4)5-7(10)12-3/h6H,5H2,1-4H3/p+1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.4396 kcal/mol

Physical Properties
Molecular Weight: 190.219 g/mol	logS: -0.1623	SlogP: -1.7644	Reactive groups: 1

Topological Properties
Globularity: 0.146622	Sterimol/B1: 2.49377	Sterimol/B2: 2.50699	Sterimol/B3: 4.55556
Sterimol/B4: 7.14511	Sterimol/L: 11.943

Surface and Volume Properties
Accessible surface: 410.699	Positive charged surface: 360.578	Negative charged surface: 50.1214	Volume: 190.875
Hydrophobic surface: 310.66	Hydrophilic surface: 100.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

search links for this molecule:

Parent related molecule:

MMs02546942
OAKWOOD-ZINC02580940