MMsINC Database Search


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MMsINC code: MMs02380259

Type: Neutral
Formula: C₁₃H₁₈O₆

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8369 kcal/mol

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

Topological Properties
Globularity: 0.136112	Sterimol/B1: 2.37535	Sterimol/B2: 2.5562	Sterimol/B3: 4.68418
Sterimol/B4: 8.37712	Sterimol/L: 12.1227

Surface and Volume Properties
Accessible surface: 461.534	Positive charged surface: 324.639	Negative charged surface: 136.894	Volume: 243.375
Hydrophobic surface: 283.659	Hydrophilic surface: 177.875

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.