MMsINC Database Search


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MMsINC code: MMs00678299

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(-c3c(cc(OC)cc3)C1=O)ccc(OC(=O)C1CCCCC1)c2C

InChI:

InChI=1/C22H22O5/c1-13-19(26-21(23)14-6-4-3-5-7-14)11-10-17-16-9-8-15(25-2)12-18(16)22(24)27-20(13)17/h8-12,14H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.843 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -7.10309	SlogP: 4.68892	Reactive groups: 0

Topological Properties
Globularity: 0.0328936	Sterimol/B1: 2.12841	Sterimol/B2: 2.52336	Sterimol/B3: 4.5844
Sterimol/B4: 6.22205	Sterimol/L: 20.2682

Surface and Volume Properties
Accessible surface: 616.978	Positive charged surface: 412.257	Negative charged surface: 195.116	Volume: 346.875
Hydrophobic surface: 533.091	Hydrophilic surface: 83.887

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.