MMsINC Database Search


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MMsINC code: MMs00420745

Type: Neutral
Formula: C₁₄H₂₈NO₄+

SMILES:

O(C(=O)CCCCCCC(OC)=O)CC[N+](C)(C)C

InChI:

InChI=1/C14H28NO4/c1-15(2,3)11-12-19-14(17)10-8-6-5-7-9-13(16)18-4/h5-12H2,1-4H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0708 kcal/mol

Physical Properties
Molecular Weight: 274.381 g/mol	logS: -1.37221	SlogP: 1.7494	Reactive groups: 1

Topological Properties
Globularity: 0.0271211	Sterimol/B1: 2.13543	Sterimol/B2: 3.80171	Sterimol/B3: 3.85641
Sterimol/B4: 4.79114	Sterimol/L: 20.8862

Surface and Volume Properties
Accessible surface: 589.338	Positive charged surface: 510.645	Negative charged surface: 78.6936	Volume: 292.25
Hydrophobic surface: 460.863	Hydrophilic surface: 128.475

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

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Ions/Tautomers related molecules: no related molecules available.