MMsINC Database Search


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MMsINC code: MMs02399364

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)=102.246 kcal/mol

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

Topological Properties
Globularity: 0.124717	Sterimol/B1: 3.41743	Sterimol/B2: 3.56247	Sterimol/B3: 4.26655
Sterimol/B4: 6.38496	Sterimol/L: 13.7112

Surface and Volume Properties
Accessible surface: 484.576	Positive charged surface: 327.971	Negative charged surface: 156.606	Volume: 243.625
Hydrophobic surface: 304.995	Hydrophilic surface: 179.581

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.