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MMsINC code: MMs01111589

Type: Neutral
Formula: C₂₂H₂₆O₆

SMILES:

O(CCCCCCOc1ccc(cc1)CC(O)=O)c1ccc(cc1)CC(O)=O

InChI:

InChI=1/C22H26O6/c23-21(24)15-17-5-9-19(10-6-17)27-13-3-1-2-4-14-28-20-11-7-18(8-12-20)16-22(25)26/h5-12H,1-4,13-16H2,(H,23,24)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7795 kcal/mol

Physical Properties
Molecular Weight: 386.444 g/mol	logS: -4.1488	SlogP: 3.95894	Reactive groups: 0

Topological Properties
Globularity: 0.0162163	Sterimol/B1: 2.37637	Sterimol/B2: 2.9264	Sterimol/B3: 4.08547
Sterimol/B4: 5.73723	Sterimol/L: 26.1243

Surface and Volume Properties
Accessible surface: 736.846	Positive charged surface: 494.64	Negative charged surface: 242.206	Volume: 379.5
Hydrophobic surface: 533.838	Hydrophilic surface: 203.008

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

MMs01111590
CHEMSTAR-ZINC04207998