MMsINC Database Search


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MMsINC code: MMs02424629

Type: Neutral
Formula: C₁₂H₁₆O₆

SMILES:

O1C(CO)(C(O)C(O)C1CO)c1ccccc1O

InChI:

InChI=1/C12H16O6/c13-5-9-10(16)11(17)12(6-14,18-9)7-3-1-2-4-8(7)15/h1-4,9-11,13-17H,5-6H2/t9-,10+,11+,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.215 kcal/mol

Physical Properties
Molecular Weight: 256.254 g/mol	logS: -0.47781	SlogP: -0.9958	Reactive groups: 0

Topological Properties
Globularity: 0.288606	Sterimol/B1: 2.52412	Sterimol/B2: 4.1148	Sterimol/B3: 4.68561
Sterimol/B4: 6.1607	Sterimol/L: 11.7758

Surface and Volume Properties
Accessible surface: 445.715	Positive charged surface: 316.191	Negative charged surface: 129.524	Volume: 225.875
Hydrophobic surface: 247.978	Hydrophilic surface: 197.737

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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.