MMsINC Database Search


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MMsINC code: MMs00923054

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O1C(CCCC(=O)CCC\C=C\c2c(C1=O)c(OC)cc(OC)c2)C

InChI:

InChI=1/C20H26O5/c1-14-8-7-11-16(21)10-6-4-5-9-15-12-17(23-2)13-18(24-3)19(15)20(22)25-14/h5,9,12-14H,4,6-8,10-11H2,1-3H3/b9-5+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.128 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -3.71867	SlogP: 4.1856	Reactive groups: 0

Topological Properties
Globularity: 0.0569344	Sterimol/B1: 2.08558	Sterimol/B2: 2.0895	Sterimol/B3: 4.27335
Sterimol/B4: 9.44819	Sterimol/L: 15.0999

Surface and Volume Properties
Accessible surface: 573.033	Positive charged surface: 438.284	Negative charged surface: 134.749	Volume: 342
Hydrophobic surface: 483.848	Hydrophilic surface: 89.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.