MMsINC Database Search


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

MMsINC code: MMs00044179

Type: Ionized
Formula: C₁₂H₁₃O₄-

SMILES:

O(C(=O)c1cc(ccc1)C(=O)[O-])C(C)(C)C

InChI:

InChI=1/C12H14O4/c1-12(2,3)16-11(15)9-6-4-5-8(7-9)10(13)14/h4-7H,1-3H3,(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9785 kcal/mol

Physical Properties
Molecular Weight: 221.232 g/mol	logS: -2.97809	SlogP: 1.0054	Reactive groups: 0

Topological Properties
Globularity: 0.0736728	Sterimol/B1: 2.37736	Sterimol/B2: 3.51649	Sterimol/B3: 4.92016
Sterimol/B4: 5.25973	Sterimol/L: 13.5972

Surface and Volume Properties
Accessible surface: 433.657	Positive charged surface: 234.184	Negative charged surface: 199.472	Volume: 213.125
Hydrophobic surface: 275.009	Hydrophilic surface: 158.648

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00044178
APOLLO-ZINC00153960