MMsINC Database Search


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MMsINC code: MMs03440963

Type: Neutral
Formula: C₂₀H₁₈O₈

SMILES:

O1CC(=O)C(C(c2ccc(OC)cc2OC)c2cc3OCOc3cc2O)=C1O

InChI:

InChI=1/C20H18O8/c1-24-10-3-4-11(15(5-10)25-2)18(19-14(22)8-26-20(19)23)12-6-16-17(7-13(12)21)28-9-27-16/h3-7,18,21,23H,8-9H2,1-2H3/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.012 kcal/mol

Physical Properties
Molecular Weight: 386.356 g/mol	logS: -3.50278	SlogP: 2.6389	Reactive groups: 1

Topological Properties
Globularity: 0.391089	Sterimol/B1: 2.60886	Sterimol/B2: 4.68428	Sterimol/B3: 5.80883
Sterimol/B4: 7.97429	Sterimol/L: 13.6172

Surface and Volume Properties
Accessible surface: 597.806	Positive charged surface: 458.819	Negative charged surface: 138.986	Volume: 335.75
Hydrophobic surface: 422.148	Hydrophilic surface: 175.658

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 8	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.