MMsINC Database Search


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MMsINC code: MMs03470188

Type: Tautomer
Formula: C₁₂H₁₂O₄

SMILES:

OC(=O)C(=O)CC(=O)CCc1ccccc1

InChI:

InChI=1/C12H12O4/c13-10(8-11(14)12(15)16)7-6-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7936 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -1.84229	SlogP: 1.23207	Reactive groups: 1

Topological Properties
Globularity: 0.0546294	Sterimol/B1: 2.83247	Sterimol/B2: 3.61742	Sterimol/B3: 3.6188
Sterimol/B4: 3.90339	Sterimol/L: 15.9194

Surface and Volume Properties
Accessible surface: 446.253	Positive charged surface: 251.951	Negative charged surface: 194.302	Volume: 208.75
Hydrophobic surface: 281.607	Hydrophilic surface: 164.646

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03470187
PUBCHEM-ZINC05974501