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MMsINC code: MMs03333935

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

O=C([O-])CC(Cc1ccccc1)CC(=O)[O-]

InChI:

InChI=1/C12H14O4/c13-11(14)7-10(8-12(15)16)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,13,14)(H,15,16)/p-2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.085 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.08611	SlogP: -0.87473	Reactive groups: 0

Topological Properties
Globularity: 0.137567	Sterimol/B1: 2.93761	Sterimol/B2: 3.6143	Sterimol/B3: 3.61532
Sterimol/B4: 5.30957	Sterimol/L: 13.1606

Surface and Volume Properties
Accessible surface: 417.92	Positive charged surface: 200.871	Negative charged surface: 217.049	Volume: 209.875
Hydrophobic surface: 249.231	Hydrophilic surface: 168.689

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

MMs03333934
PUBCHEM-ZINC05647028