MMsINC Database Search


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MMsINC code: MMs03906538

Type: Neutral
Formula: C₁₈H₂₂O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1Oc1ccc2c(OC(=O)C(C)=C2C)c1C

InChI:

InChI=1/C18H22O8/c1-7-8(2)17(23)26-16-9(3)11(5-4-10(7)16)24-18-15(22)14(21)13(20)12(6-19)25-18/h4-5,12-15,18-22H,6H2,1-3H3/t12-,13+,14+,15+,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.631 kcal/mol

Physical Properties
Molecular Weight: 366.366 g/mol	logS: -2.69125	SlogP: -0.11388	Reactive groups: 0

Topological Properties
Globularity: 0.0604545	Sterimol/B1: 2.76509	Sterimol/B2: 3.15655	Sterimol/B3: 4.3859
Sterimol/B4: 7.3646	Sterimol/L: 16.1807

Surface and Volume Properties
Accessible surface: 589.558	Positive charged surface: 408.495	Negative charged surface: 181.062	Volume: 324.625
Hydrophobic surface: 378.118	Hydrophilic surface: 211.44

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.