MMsINC Database Search


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

MMsINC code: MMs03506958

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

O=C([O-])C(C(CC(=O)[O-])c1ccccc1)C

InChI:

InChI=1/C12H14O4/c1-8(12(15)16)10(7-11(13)14)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3,(H,13,14)(H,15,16)/p-2/t8-,10+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5961 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.77266	SlogP: -0.7038	Reactive groups: 0

Topological Properties
Globularity: 0.333195	Sterimol/B1: 1.969	Sterimol/B2: 4.12989	Sterimol/B3: 4.62772
Sterimol/B4: 5.73414	Sterimol/L: 11.6742

Surface and Volume Properties
Accessible surface: 408.271	Positive charged surface: 193.361	Negative charged surface: 214.91	Volume: 209.875
Hydrophobic surface: 234.465	Hydrophilic surface: 173.806

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 2

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:

MMs03506957
PUBCHEM-ZINC06036984