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MMsINC code: MMs02346797

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-12(2,8-6-4-3-5-7-8)9(10(13)14)11(15)16/h3-7,9H,1-2H3,(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)=48.038 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.71941	SlogP: -0.9198	Reactive groups: 0

Topological Properties
Globularity: 0.211086	Sterimol/B1: 2.48143	Sterimol/B2: 3.08249	Sterimol/B3: 4.81252
Sterimol/B4: 6.01869	Sterimol/L: 11.7096

Surface and Volume Properties
Accessible surface: 395.944	Positive charged surface: 185.475	Negative charged surface: 210.47	Volume: 205.375
Hydrophobic surface: 233.748	Hydrophilic surface: 162.196

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:

MMs02346796
NCID-ZINC01722297