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MMsINC code: MMs00099119

Type: Ionized
Formula: C₁₂H₁₂O₄-2

SMILES:

O=C([O-])C(Cc1ccc(cc1)C)CC(=O)[O-]

InChI:

InChI=1/C12H14O4/c1-8-2-4-9(5-3-8)6-10(12(15)16)7-11(13)14/h2-5,10H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.6708 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.04481	SlogP: -0.95641	Reactive groups: 0

Topological Properties
Globularity: 0.146713	Sterimol/B1: 3.63721	Sterimol/B2: 4.01271	Sterimol/B3: 4.36902
Sterimol/B4: 4.53371	Sterimol/L: 12.5657

Surface and Volume Properties
Accessible surface: 429.878	Positive charged surface: 207.591	Negative charged surface: 222.287	Volume: 207.125
Hydrophobic surface: 262.15	Hydrophilic surface: 167.728

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 4	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00099118
ASINEX-ZINC00249048