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MMsINC code: MMs02006244

Type: Ionized
Formula: C₁₂H₂₄NO₄+

SMILES:

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

InChI:

InChI=1/C12H23NO4/c1-5-13(6-2)10(12(15)17-8-4)9-11(14)16-7-3/h10H,5-9H2,1-4H3/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7665 kcal/mol

Physical Properties
Molecular Weight: 246.327 g/mol	logS: -1.47114	SlogP: -0.204	Reactive groups: 1

Topological Properties
Globularity: 0.230724	Sterimol/B1: 2.38047	Sterimol/B2: 3.42158	Sterimol/B3: 5.5747
Sterimol/B4: 6.9697	Sterimol/L: 15.0895

Surface and Volume Properties
Accessible surface: 509.878	Positive charged surface: 389.444	Negative charged surface: 120.434	Volume: 260.625
Hydrophobic surface: 374.759	Hydrophilic surface: 135.119

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

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Parent related molecule:

MMs02006243
IFLAB-ZINC03881210