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MMsINC code: MMs02316140

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

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

InChI:

InChI=1/C12H14O4/c1-12(7-10(13)14,8-11(15)16)9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(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)=57.6668 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.08611	SlogP: -0.7757	Reactive groups: 0

Topological Properties
Globularity: 0.283233	Sterimol/B1: 2.11724	Sterimol/B2: 4.05545	Sterimol/B3: 4.59663
Sterimol/B4: 6.29733	Sterimol/L: 11.7023

Surface and Volume Properties
Accessible surface: 408.142	Positive charged surface: 196.381	Negative charged surface: 211.761	Volume: 207.5
Hydrophobic surface: 230.962	Hydrophilic surface: 177.18

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:

MMs02316139
NCID-ZINC01682368