MMsINC Database Search


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MMsINC code: MMs00274392

Type: Ionized
Formula: C₁₁H₁₁O₄-

SMILES:

O1CC(Cc2cc(OC)ccc12)C(=O)[O-]

InChI:

InChI=1/C11H12O4/c1-14-9-2-3-10-7(5-9)4-8(6-15-10)11(12)13/h2-3,5,8H,4,6H2,1H3,(H,12,13)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.2915 kcal/mol

Physical Properties
Molecular Weight: 207.205 g/mol	logS: -1.68228	SlogP: -0.00383	Reactive groups: 0

Topological Properties
Globularity: 0.035307	Sterimol/B1: 2.76597	Sterimol/B2: 3.03755	Sterimol/B3: 3.27572
Sterimol/B4: 4.86516	Sterimol/L: 13.4522

Surface and Volume Properties
Accessible surface: 399.019	Positive charged surface: 261.681	Negative charged surface: 137.338	Volume: 189.75
Hydrophobic surface: 295.793	Hydrophilic surface: 103.226

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs00274391
ASINEX-ZINC02526894