MMsINC Database Search


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MMsINC code: MMs03440910

Type: Neutral
Formula: C₂₀H₁₈O₉

SMILES:

O1CC(=O)C(C(c2cc3OCOc3cc2O)c2cc(OC)c(O)c(OC)c2)=C1O

InChI:

InChI=1/C20H18O9/c1-25-15-3-9(4-16(26-2)19(15)23)17(18-12(22)7-27-20(18)24)10-5-13-14(6-11(10)21)29-8-28-13/h3-6,17,21,23-24H,7-8H2,1-2H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.802 kcal/mol

Physical Properties
Molecular Weight: 402.355 g/mol	logS: -3.14083	SlogP: 2.3445	Reactive groups: 1

Topological Properties
Globularity: 0.354	Sterimol/B1: 2.43642	Sterimol/B2: 3.01656	Sterimol/B3: 6.7744
Sterimol/B4: 9.29595	Sterimol/L: 14.8445

Surface and Volume Properties
Accessible surface: 601.638	Positive charged surface: 453.599	Negative charged surface: 148.039	Volume: 338.625
Hydrophobic surface: 368.872	Hydrophilic surface: 232.766

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 9	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.