MMsINC Database Search


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MMsINC code: MMs03917093

Type: Ionized
Formula: C₁₄H₂₅O₂-

SMILES:

O=C([O-])CCCCCCC\C=C/CCCC

InChI:

InChI=1/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h5-6H,2-4,7-13H2,1H3,(H,15,16)/p-1/b6-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.69937 kcal/mol

Physical Properties
Molecular Weight: 225.352 g/mol	logS: -5.18596	SlogP: 3.2134	Reactive groups: 0

Topological Properties
Globularity: 0.038043	Sterimol/B1: 2.4919	Sterimol/B2: 2.96837	Sterimol/B3: 3.76599
Sterimol/B4: 6.69943	Sterimol/L: 18.9155

Surface and Volume Properties
Accessible surface: 544.85	Positive charged surface: 397.17	Negative charged surface: 147.68	Volume: 262.375
Hydrophobic surface: 404.786	Hydrophilic surface: 140.064

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

MMs03917092
SIAL-ZINC04529321