MMsINC Database Search


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MMsINC code: MMs00748110

Type: Neutral
Formula: C₂₀H₂₆O₅

SMILES:

O(CCCOc1ccccc1OC(C)C)c1c(OC)cccc1OC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.993 kcal/mol

Physical Properties
Molecular Weight: 346.423 g/mol	logS: -4.28731	SlogP: 4.3389	Reactive groups: 0

Topological Properties
Globularity: 0.102493	Sterimol/B1: 2.21535	Sterimol/B2: 4.94708	Sterimol/B3: 6.89635
Sterimol/B4: 8.36951	Sterimol/L: 18.3845

Surface and Volume Properties
Accessible surface: 680.624	Positive charged surface: 505.874	Negative charged surface: 174.751	Volume: 352.625
Hydrophobic surface: 615.555	Hydrophilic surface: 65.069

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.