MMsINC Database Search


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MMsINC code: MMs00637176

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1C(=O)C(=Cc2c3c(cccc3)c(OCC)cc2)C(OC12CCCCC2)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0255 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.6216	SlogP: 4.3823	Reactive groups: 0

Topological Properties
Globularity: 0.0390618	Sterimol/B1: 2.57197	Sterimol/B2: 3.16006	Sterimol/B3: 3.37225
Sterimol/B4: 9.36172	Sterimol/L: 17.2869

Surface and Volume Properties
Accessible surface: 615.163	Positive charged surface: 377.954	Negative charged surface: 227.259	Volume: 347.75
Hydrophobic surface: 508.69	Hydrophilic surface: 106.473

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.