MMsINC Database Search


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MMsINC code: MMs00839787

Type: Neutral
Formula: C₂₀H₂₂O₅

SMILES:

O1C(c2cc(OCC)c(OCC)cc2CC1=O)c1ccc(OC)cc1

InChI:

InChI=1/C20H22O5/c1-4-23-17-10-14-11-19(21)25-20(16(14)12-18(17)24-5-2)13-6-8-15(22-3)9-7-13/h6-10,12,20H,4-5,11H2,1-3H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.392 kcal/mol

Physical Properties
Molecular Weight: 342.391 g/mol	logS: -4.52394	SlogP: 3.77677	Reactive groups: 0

Topological Properties
Globularity: 0.143925	Sterimol/B1: 2.8553	Sterimol/B2: 5.40559	Sterimol/B3: 5.6208
Sterimol/B4: 7.4524	Sterimol/L: 16.4666

Surface and Volume Properties
Accessible surface: 613.905	Positive charged surface: 434.039	Negative charged surface: 179.866	Volume: 330.875
Hydrophobic surface: 484.781	Hydrophilic surface: 129.124

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.