MMsINC Database Search


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MMsINC code: MMs00426084

Type: Ionized
Formula: C₁₂H₁₅O₃-

SMILES:

OC(CCC(=O)[O-])c1ccc(cc1C)C

InChI:

InChI=1/C12H16O3/c1-8-3-4-10(9(2)7-8)11(13)5-6-12(14)15/h3-4,7,11,13H,5-6H2,1-2H3,(H,14,15)/p-1/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1363 kcal/mol

Physical Properties
Molecular Weight: 207.249 g/mol	logS: -2.44372	SlogP: 0.96244	Reactive groups: 0

Topological Properties
Globularity: 0.106678	Sterimol/B1: 3.54165	Sterimol/B2: 3.68106	Sterimol/B3: 4.18808
Sterimol/B4: 5.03911	Sterimol/L: 13.9931

Surface and Volume Properties
Accessible surface: 432.631	Positive charged surface: 245.064	Negative charged surface: 187.567	Volume: 210.375
Hydrophobic surface: 301.555	Hydrophilic surface: 131.076

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

MMs00426083
ASINEX-ZINC04993475