MMsINC Database Search


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MMsINC code: MMs00017824

Type: Neutral
Formula: C₁₆H₁₈O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)C=C(c2cc1)C

InChI:

InChI=1/C16H18O8/c1-7-4-12(18)23-10-5-8(2-3-9(7)10)22-16-15(21)14(20)13(19)11(6-17)24-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.3 kcal/mol

Physical Properties
Molecular Weight: 338.312 g/mol	logS: -2.51383	SlogP: -0.8124	Reactive groups: 0

Topological Properties
Globularity: 0.131789	Sterimol/B1: 3.31847	Sterimol/B2: 4.06508	Sterimol/B3: 5.10392
Sterimol/B4: 5.19575	Sterimol/L: 14.7193

Surface and Volume Properties
Accessible surface: 547.053	Positive charged surface: 362.007	Negative charged surface: 185.046	Volume: 290.25
Hydrophobic surface: 301.737	Hydrophilic surface: 245.316

Pharmacophoric Properties
Hydrogen bond donors: 4	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.