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MMsINC code: MMs00087374

Type: Ionized
Formula: C₁₂H₁₂O₅-2

SMILES:

O(C)c1ccc(cc1)CC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14O5/c1-17-10-4-2-8(3-5-10)6-9(12(15)16)7-11(13)14/h2-5,9H,6-7H2,1H3,(H,13,14)(H,15,16)/p-2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.0185 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -1.62127	SlogP: -1.25623	Reactive groups: 0

Topological Properties
Globularity: 0.162169	Sterimol/B1: 3.05227	Sterimol/B2: 4.36318	Sterimol/B3: 4.38065
Sterimol/B4: 4.58604	Sterimol/L: 13.5752

Surface and Volume Properties
Accessible surface: 443.767	Positive charged surface: 238.801	Negative charged surface: 204.966	Volume: 214.875
Hydrophobic surface: 266.767	Hydrophilic surface: 177

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs00087373
ASINEX-ZINC00184490