MMsINC Database Search


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MMsINC code: MMs02092161

Type: Neutral
Formula: C₁₂H₁₆O₆

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccccc1

InChI:

InChI=1/C12H16O6/c13-6-8-9(14)10(15)11(16)12(18-8)17-7-4-2-1-3-5-7/h1-5,8-16H,6H2/t8-,9-,10-,11-,12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2012 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -0.79731	SlogP: -1.1347	Reactive groups: 0

Topological Properties
Globularity: 0.0980367	Sterimol/B1: 3.04715	Sterimol/B2: 3.51262	Sterimol/B3: 4.75979
Sterimol/B4: 5.60836	Sterimol/L: 13.1354

Surface and Volume Properties
Accessible surface: 458.344	Positive charged surface: 314.993	Negative charged surface: 143.351	Volume: 229.625
Hydrophobic surface: 285.734	Hydrophilic surface: 172.61

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.