MMsINC Database Search


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MMsINC code: MMs03493503

Type: Neutral
Formula: C₁₆H₁₈O₉

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC=CC(=O)c2cc1OC

InChI:

InChI=1/C16H18O9/c1-22-10-4-7-8(18)2-3-23-9(7)5-11(10)24-16-15(21)14(20)13(19)12(6-17)25-16/h2-5,12-17,19-21H,6H2,1H3/t12-,13+,14+,15-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.655 kcal/mol

Physical Properties
Molecular Weight: 354.311 g/mol	logS: -1.9446	SlogP: -1.0373	Reactive groups: 1

Topological Properties
Globularity: 0.0891997	Sterimol/B1: 2.51262	Sterimol/B2: 2.71692	Sterimol/B3: 4.33705
Sterimol/B4: 9.09727	Sterimol/L: 14.3476

Surface and Volume Properties
Accessible surface: 567.441	Positive charged surface: 398.13	Negative charged surface: 169.311	Volume: 299.25
Hydrophobic surface: 347.149	Hydrophilic surface: 220.292

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 8	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.