MMsINC Database Search


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MMsINC code: MMs03129054

Type: Neutral
Formula: C₁₂H₁₂O₅

SMILES:

O1CC2OC(OC2C(O)C1=O)c1ccccc1

InChI:

InChI=1/C12H12O5/c13-9-10-8(6-15-11(9)14)16-12(17-10)7-4-2-1-3-5-7/h1-5,8-10,12-13H,6H2/t8-,9+,10+,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8181 kcal/mol

Physical Properties
Molecular Weight: 236.223 g/mol	logS: -2.02776	SlogP: 0.4824	Reactive groups: 0

Topological Properties
Globularity: 0.102936	Sterimol/B1: 2.94519	Sterimol/B2: 3.47099	Sterimol/B3: 3.99996
Sterimol/B4: 4.55928	Sterimol/L: 13.0959

Surface and Volume Properties
Accessible surface: 426.971	Positive charged surface: 256.307	Negative charged surface: 170.664	Volume: 207.25
Hydrophobic surface: 298.756	Hydrophilic surface: 128.215

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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.