MMsINC Database Search


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MMsINC code: MMs00996650

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OCC(OCC)=O)c2C)C(C)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C22H22O5/c1-4-25-20(23)13-26-19-11-10-17-14(2)18(12-16-8-6-5-7-9-16)22(24)27-21(17)15(19)3/h5-11H,4,12-13H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.242 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -5.88659	SlogP: 3.87209	Reactive groups: 1

Topological Properties
Globularity: 0.0546481	Sterimol/B1: 3.24149	Sterimol/B2: 4.03802	Sterimol/B3: 4.41431
Sterimol/B4: 5.87579	Sterimol/L: 20.0653

Surface and Volume Properties
Accessible surface: 648.367	Positive charged surface: 407.403	Negative charged surface: 240.964	Volume: 354
Hydrophobic surface: 540.103	Hydrophilic surface: 108.264

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.