MMsINC Database Search


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MMsINC code: MMs02418519

Type: Ionized
Formula: C₁₄H₂₈NO₄+

SMILES:

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

InChI:

InChI=1/C14H27NO4/c1-4-7-10-15(12-14(17)19-6-3)11-8-9-13(16)18-5-2/h4-12H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.1383 kcal/mol

Physical Properties
Molecular Weight: 274.381 g/mol	logS: -2.06269	SlogP: 0.5778	Reactive groups: 1

Topological Properties
Globularity: 0.0586107	Sterimol/B1: 2.46851	Sterimol/B2: 2.52797	Sterimol/B3: 4.17565
Sterimol/B4: 11.5476	Sterimol/L: 17.1086

Surface and Volume Properties
Accessible surface: 621.298	Positive charged surface: 482.592	Negative charged surface: 138.706	Volume: 294.625
Hydrophobic surface: 466.507	Hydrophilic surface: 154.791

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs02418518
NCID-ZINC04958314