MMsINC Database Search


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MMsINC code: MMs03079819

Type: Neutral
Formula: C₂₀H₂₀O₅

SMILES:

O1CC(c2ccc(O)c(CC=C(C)C)c2O)C(=O)c2c1cc(O)cc2

InChI:

InChI=1/C20H20O5/c1-11(2)3-5-14-17(22)8-7-13(19(14)23)16-10-25-18-9-12(21)4-6-15(18)20(16)24/h3-4,6-9,16,21-23H,5,10H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.167 kcal/mol

Physical Properties
Molecular Weight: 340.375 g/mol	logS: -4.32605	SlogP: 3.67097	Reactive groups: 0

Topological Properties
Globularity: 0.127686	Sterimol/B1: 3.70763	Sterimol/B2: 3.85725	Sterimol/B3: 4.82889
Sterimol/B4: 6.10064	Sterimol/L: 16.2623

Surface and Volume Properties
Accessible surface: 573.528	Positive charged surface: 365.273	Negative charged surface: 208.254	Volume: 318
Hydrophobic surface: 408.731	Hydrophilic surface: 164.797

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.