MMsINC Database Search


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MMsINC code: MMs00815294

Type: Ionized
Formula: C₁₄H₂₆NO₄-

SMILES:

O=C([O-])CCCCC([NH3+])CCCCCCCC(=O)[O-]

InChI:

InChI=1/C14H27NO4/c15-12(9-6-7-11-14(18)19)8-4-2-1-3-5-10-13(16)17/h12H,1-11,15H2,(H,16,17)(H,18,19)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.06482 kcal/mol

Physical Properties
Molecular Weight: 272.365 g/mol	logS: -2.29021	SlogP: -0.6122	Reactive groups: 0

Topological Properties
Globularity: 0.0219135	Sterimol/B1: 2.78938	Sterimol/B2: 3.15074	Sterimol/B3: 3.34839
Sterimol/B4: 3.99988	Sterimol/L: 22.2169

Surface and Volume Properties
Accessible surface: 588.471	Positive charged surface: 413.17	Negative charged surface: 175.302	Volume: 284.625
Hydrophobic surface: 338.604	Hydrophilic surface: 249.867

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	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:

MMs00815293
CHEMBRIDGE-ZINC04956319