MMsINC Database Search


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MMsINC code: MMs03776557

Type: Neutral
Formula: C₂₁H₁₈O₈

SMILES:

O1c2c(ccc(O)c2)C(C(O)C1c1cc(O)c(O)cc1)c1c(O)cc(O)cc1O

InChI:

InChI=1/C21H18O8/c22-10-2-3-12-17(8-10)29-21(9-1-4-13(24)14(25)5-9)20(28)18(12)19-15(26)6-11(23)7-16(19)27/h1-8,18,20-28H/t18-,20+,21+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.655 kcal/mol

Physical Properties
Molecular Weight: 398.367 g/mol	logS: -2.65525	SlogP: 2.6422	Reactive groups: 0

Topological Properties
Globularity: 0.159636	Sterimol/B1: 2.94613	Sterimol/B2: 5.43454	Sterimol/B3: 5.69184
Sterimol/B4: 6.92272	Sterimol/L: 15.3865

Surface and Volume Properties
Accessible surface: 600.37	Positive charged surface: 380.494	Negative charged surface: 219.877	Volume: 338.25
Hydrophobic surface: 316.527	Hydrophilic surface: 283.843

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.