MMsINC Database Search


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MMsINC code: MMs02144555

Type: Neutral
Formula: C₁₂H₁₄O₆

SMILES:

O(CC(OC)=O)c1cc(OC)ccc1C(OC)=O

InChI:

InChI=1/C12H14O6/c1-15-8-4-5-9(12(14)17-3)10(6-8)18-7-11(13)16-2/h4-6H,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5241 kcal/mol

Physical Properties
Molecular Weight: 254.238 g/mol	logS: -2.27554	SlogP: 1.0336	Reactive groups: 1

Topological Properties
Globularity: 0.0189854	Sterimol/B1: 2.3745	Sterimol/B2: 2.37614	Sterimol/B3: 2.54083
Sterimol/B4: 9.94928	Sterimol/L: 13.9027

Surface and Volume Properties
Accessible surface: 489.564	Positive charged surface: 389.44	Negative charged surface: 100.124	Volume: 232.25
Hydrophobic surface: 403.093	Hydrophilic surface: 86.471

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Ions/Tautomers related molecules: no related molecules available.