MMsINC Database Search


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MMsINC code: MMs02986852

Type: Neutral
Formula: C₂₂H₂₀O₈

SMILES:

O1CC(OC)=C(C(c2cc3OCOc3cc2OC(=O)C)c2cc(OC)ccc2)C1=O

InChI:

InChI=1/C22H20O8/c1-12(23)30-16-9-18-17(28-11-29-18)8-15(16)20(13-5-4-6-14(7-13)25-2)21-19(26-3)10-27-22(21)24/h4-9,20H,10-11H2,1-3H3/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=186.661 kcal/mol

Physical Properties
Molecular Weight: 412.394 g/mol	logS: -4.5802	SlogP: 2.9384	Reactive groups: 0

Topological Properties
Globularity: 0.598303	Sterimol/B1: 2.19772	Sterimol/B2: 3.24196	Sterimol/B3: 7.88766
Sterimol/B4: 9.29338	Sterimol/L: 13.9673

Surface and Volume Properties
Accessible surface: 610.084	Positive charged surface: 414.402	Negative charged surface: 195.681	Volume: 363.625
Hydrophobic surface: 443.134	Hydrophilic surface: 166.95

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.