MMsINC Database Search


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MMsINC code: MMs01115993

Type: Neutral
Formula: C₁₇H₂₀O₆

SMILES:

O(C)c1cc(Cc2cc(OC)cc(CO)c2O)c(O)c(c1)CO

InChI:

InChI=1/C17H20O6/c1-22-14-4-10(16(20)12(6-14)8-18)3-11-5-15(23-2)7-13(9-19)17(11)21/h4-7,18-21H,3,8-9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.9787 kcal/mol

Physical Properties
Molecular Weight: 320.341 g/mol	logS: -2.10671	SlogP: 2.22317	Reactive groups: 0

Topological Properties
Globularity: 0.132091	Sterimol/B1: 2.44078	Sterimol/B2: 2.49572	Sterimol/B3: 5.23907
Sterimol/B4: 7.2409	Sterimol/L: 13.9532

Surface and Volume Properties
Accessible surface: 572.697	Positive charged surface: 452.602	Negative charged surface: 120.095	Volume: 299.875
Hydrophobic surface: 385.826	Hydrophilic surface: 186.871

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.