MMsINC Database Search


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MMsINC code: MMs00009543

Type: Ionized
Formula: C₁₂H₁₈O₄-2

SMILES:

O=C([O-])CCCCCCCC\C=C/C(=O)[O-]

InChI:

InChI=1/C12H20O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h7,9H,1-6,8,10H2,(H,13,14)(H,15,16)/p-2/b9-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.3028 kcal/mol

Physical Properties
Molecular Weight: 226.272 g/mol	logS: -3.4641	SlogP: 0.1632	Reactive groups: 0

Topological Properties
Globularity: 0.0362021	Sterimol/B1: 2.75199	Sterimol/B2: 3.28224	Sterimol/B3: 3.56361
Sterimol/B4: 4.39811	Sterimol/L: 18.1886

Surface and Volume Properties
Accessible surface: 504.909	Positive charged surface: 309.117	Negative charged surface: 195.791	Volume: 232.625
Hydrophobic surface: 286.416	Hydrophilic surface: 218.493

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

MMs00009540
ACROSORGANICS-ZINC01586420