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MMsINC code: MMs02493728

Type: Neutral
Formula: C₁₅H₁₆O₈

SMILES:

O1C(CO)C(O)C(O)C(O)C1OC1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-5-11(17)21-8-4-2-1-3-7(8)9/h1-5,10,12-16,18-20H,6H2/t10-,12+,13+,14+,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.379 kcal/mol

Physical Properties
Molecular Weight: 324.285 g/mol	logS: -2.21946	SlogP: -1.237	Reactive groups: 0

Topological Properties
Globularity: 0.187738	Sterimol/B1: 2.76193	Sterimol/B2: 3.01981	Sterimol/B3: 5.04797
Sterimol/B4: 7.08456	Sterimol/L: 13.5155

Surface and Volume Properties
Accessible surface: 516.355	Positive charged surface: 338.656	Negative charged surface: 177.699	Volume: 274
Hydrophobic surface: 284.392	Hydrophilic surface: 231.963

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.