MMsINC Database Search


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MMsINC code: MMs02452112

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

O1C(C(O)CO)C(OC1c1ccccc1)C(O)CO

InChI:

InChI=1/C13H18O6/c14-6-9(16)11-12(10(17)7-15)19-13(18-11)8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.804 kcal/mol

Physical Properties
Molecular Weight: 270.281 g/mol	logS: -0.86313	SlogP: -0.7289	Reactive groups: 0

Topological Properties
Globularity: 0.0937908	Sterimol/B1: 3.24123	Sterimol/B2: 3.59697	Sterimol/B3: 5.87917
Sterimol/B4: 6.63724	Sterimol/L: 12.2377

Surface and Volume Properties
Accessible surface: 487.07	Positive charged surface: 314.256	Negative charged surface: 172.814	Volume: 247.625
Hydrophobic surface: 307.531	Hydrophilic surface: 179.539

Pharmacophoric Properties
Hydrogen bond donors: 4	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.