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MMsINC code: MMs02176836

Type: Ionized
Formula: C₁₃H₁₄O₄-2

SMILES:

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

InChI:

InChI=1/C13H16O4/c1-13(2,12(16)17)10(8-11(14)15)9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3,(H,14,15)(H,16,17)/p-2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5492 kcal/mol

Physical Properties
Molecular Weight: 234.251 g/mol	logS: -1.97443	SlogP: -0.3137	Reactive groups: 0

Topological Properties
Globularity: 0.29702	Sterimol/B1: 3.7966	Sterimol/B2: 3.90098	Sterimol/B3: 4.00871
Sterimol/B4: 5.46256	Sterimol/L: 11.3159

Surface and Volume Properties
Accessible surface: 419.49	Positive charged surface: 203.825	Negative charged surface: 215.665	Volume: 226.25
Hydrophobic surface: 250.977	Hydrophilic surface: 168.513

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

search links for this molecule:

Parent related molecule:

MMs02176835
MDPI-ZINC03843408