MMsINC Database Search


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MMsINC code: MMs03399416

Type: Ionized
Formula: C₁₆H₂₀O₄-2

SMILES:

O=C([O-])c1c(cccc1C(=O)[O-])C(CCCCCC)C

InChI:

InChI=1/C16H22O4/c1-3-4-5-6-8-11(2)12-9-7-10-13(15(17)18)14(12)16(19)20/h7,9-11H,3-6,8H2,1-2H3,(H,17,18)(H,19,20)/p-2/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4667 kcal/mol

Physical Properties
Molecular Weight: 276.332 g/mol	logS: -5.92504	SlogP: 1.4875	Reactive groups: 0

Topological Properties
Globularity: 0.0929058	Sterimol/B1: 3.63739	Sterimol/B2: 4.28526	Sterimol/B3: 4.87595
Sterimol/B4: 4.96408	Sterimol/L: 16.7657

Surface and Volume Properties
Accessible surface: 542.887	Positive charged surface: 309.5	Negative charged surface: 233.387	Volume: 280.25
Hydrophobic surface: 355.522	Hydrophilic surface: 187.365

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

search links for this molecule:

Parent related molecule:

MMs03399415
PUBCHEM-ZINC05820418