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MMsINC code: MMs00846158

Type: Ionized
Formula: C₁₂H₁₂O₅-2

SMILES:

O(C)c1cc(ccc1)CC(CC(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C12H14O5/c1-17-10-4-2-3-8(6-10)5-9(12(15)16)7-11(13)14/h2-4,6,9H,5,7H2,1H3,(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)=54.3554 kcal/mol

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

Topological Properties
Globularity: 0.180031	Sterimol/B1: 2.60371	Sterimol/B2: 4.17692	Sterimol/B3: 4.70354
Sterimol/B4: 5.83241	Sterimol/L: 12.696

Surface and Volume Properties
Accessible surface: 443.972	Positive charged surface: 238.529	Negative charged surface: 205.443	Volume: 216.5
Hydrophobic surface: 267.015	Hydrophilic surface: 176.957

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

search links for this molecule:

Parent related molecule:

MMs00846157
CHEMDIV-ZINC00249052