MMsINC Database Search


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MMsINC code: MMs03370139

Type: Neutral
Formula: C₁₃H₁₆O₈

SMILES:

O1C(COC(=O)c2cc(O)ccc2)C(O)C(O)C(O)C1O

InChI:

InChI=1/C13H16O8/c14-7-3-1-2-6(4-7)12(18)20-5-8-9(15)10(16)11(17)13(19)21-8/h1-4,8-11,13-17,19H,5H2/t8-,9+,10+,11+,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3251 kcal/mol

Physical Properties
Molecular Weight: 300.263 g/mol	logS: -0.76671	SlogP: -1.6511	Reactive groups: 0

Topological Properties
Globularity: 0.0489524	Sterimol/B1: 2.65281	Sterimol/B2: 2.84405	Sterimol/B3: 4.16142
Sterimol/B4: 5.63306	Sterimol/L: 16.0006

Surface and Volume Properties
Accessible surface: 519.523	Positive charged surface: 349.809	Negative charged surface: 169.714	Volume: 256.75
Hydrophobic surface: 263.54	Hydrophilic surface: 255.983

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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.