MMsINC Database Search


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MMsINC code: MMs00044626

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1cc(CC(=O)[O-])c(CCC)c(O)c1

InChI:

InChI=1/C12H16O4/c1-3-4-10-8(6-12(14)15)5-9(16-2)7-11(10)13/h5,7,13H,3-4,6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.8766 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.55554	SlogP: 0.64564	Reactive groups: 0

Topological Properties
Globularity: 0.0788663	Sterimol/B1: 2.63373	Sterimol/B2: 3.24241	Sterimol/B3: 3.76056
Sterimol/B4: 6.91598	Sterimol/L: 13.2357

Surface and Volume Properties
Accessible surface: 439.72	Positive charged surface: 278.13	Negative charged surface: 161.59	Volume: 217.75
Hydrophobic surface: 290.197	Hydrophilic surface: 149.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00044625
APOLLO-ZINC00157822