MMsINC Database Search


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MMsINC code: MMs00255686

Type: Ionized
Formula: C₁₂H₁₃O₅-

SMILES:

O(C)c1cc(OC)ccc1C(=O)CCC(=O)[O-]

InChI:

InChI=1/C12H14O5/c1-16-8-3-4-9(11(7-8)17-2)10(13)5-6-12(14)15/h3-4,7H,5-6H2,1-2H3,(H,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.94 kcal/mol

Physical Properties
Molecular Weight: 237.231 g/mol	logS: -1.81068	SlogP: 0.4166	Reactive groups: 0

Topological Properties
Globularity: 0.0663689	Sterimol/B1: 2.77519	Sterimol/B2: 2.80542	Sterimol/B3: 4.18279
Sterimol/B4: 7.0515	Sterimol/L: 14.64

Surface and Volume Properties
Accessible surface: 463.528	Positive charged surface: 311.267	Negative charged surface: 152.261	Volume: 219.625
Hydrophobic surface: 324.074	Hydrophilic surface: 139.454

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 0

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:

MMs00255685
ASINEX-ZINC01675299