MMsINC Database Search


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MMsINC code: MMs01787681

Type: Neutral
Formula: C₁₉H₁₈O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1cc2OC(=O)c3c(-c2cc1)cccc3

InChI:

InChI=1/C19H18O8/c20-8-14-15(21)16(22)17(23)19(27-14)25-9-5-6-11-10-3-1-2-4-12(10)18(24)26-13(11)7-9/h1-7,14-17,19-23H,8H2/t14-,15+,16+,17-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.339 kcal/mol

Physical Properties
Molecular Weight: 374.345 g/mol	logS: -4.10399	SlogP: 0.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0597578	Sterimol/B1: 2.26587	Sterimol/B2: 3.73773	Sterimol/B3: 5.07375
Sterimol/B4: 6.13968	Sterimol/L: 16.9961

Surface and Volume Properties
Accessible surface: 592.111	Positive charged surface: 366.433	Negative charged surface: 214.985	Volume: 320.125
Hydrophobic surface: 357.826	Hydrophilic surface: 234.285

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.