MMsINC Database Search


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MMsINC code: MMs00681239

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCC(OCc3ccccc3)=O)c2C)C(=CC1=O)CCC

InChI:

InChI=1/C22H22O5/c1-3-7-17-12-20(23)27-22-15(2)19(11-10-18(17)22)25-14-21(24)26-13-16-8-5-4-6-9-16/h4-6,8-12H,3,7,13-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9516 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.51876	SlogP: 4.48612	Reactive groups: 1

Topological Properties
Globularity: 0.0303343	Sterimol/B1: 2.02388	Sterimol/B2: 3.27424	Sterimol/B3: 4.09935
Sterimol/B4: 9.22048	Sterimol/L: 18.9405

Surface and Volume Properties
Accessible surface: 670.438	Positive charged surface: 411.104	Negative charged surface: 259.334	Volume: 353.625
Hydrophobic surface: 537.267	Hydrophilic surface: 133.171

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.