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MMsINC code: MMs00009542

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)=8.2851 kcal/mol

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

Topological Properties
Globularity: 0.0310701	Sterimol/B1: 2.62715	Sterimol/B2: 2.96034	Sterimol/B3: 3.3309
Sterimol/B4: 3.47113	Sterimol/L: 19.0779

Surface and Volume Properties
Accessible surface: 505.169	Positive charged surface: 314.71	Negative charged surface: 190.459	Volume: 230
Hydrophobic surface: 288.303	Hydrophilic surface: 216.866

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