MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02858381

Type: Ionized
Formula: C₁₂H₁₅O₄-

SMILES:

O(C)c1cc(ccc1OC)C(CC)C(=O)[O-]

InChI:

InChI=1/C12H16O4/c1-4-9(12(13)14)8-5-6-10(15-2)11(7-8)16-3/h5-7,9H,4H2,1-3H3,(H,13,14)/p-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.289 kcal/mol

Physical Properties
Molecular Weight: 223.248 g/mol	logS: -2.49395	SlogP: 0.9473	Reactive groups: 0

Topological Properties
Globularity: 0.100526	Sterimol/B1: 2.41956	Sterimol/B2: 3.92998	Sterimol/B3: 5.28898
Sterimol/B4: 5.49994	Sterimol/L: 13.0407

Surface and Volume Properties
Accessible surface: 451.165	Positive charged surface: 319.328	Negative charged surface: 131.837	Volume: 220.75
Hydrophobic surface: 342.524	Hydrophilic surface: 108.641

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

MMs02858380
PUBCHEM-ZINC02029111