MMsINC Database Search


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MMsINC code: MMs00871117

Type: Neutral
Formula: C₂₂H₂₂O₅

SMILES:

O1c2c(ccc(OC(=O)c3ccc(OC)cc3)c2C)C(=CC1=O)CCCC

InChI:

InChI=1/C22H22O5/c1-4-5-6-16-13-20(23)27-21-14(2)19(12-11-18(16)21)26-22(24)15-7-9-17(25-3)10-8-15/h7-13H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.48 kcal/mol

Physical Properties
Molecular Weight: 366.413 g/mol	logS: -6.97197	SlogP: 4.71542	Reactive groups: 0

Topological Properties
Globularity: 0.0448463	Sterimol/B1: 2.18403	Sterimol/B2: 2.47862	Sterimol/B3: 4.79777
Sterimol/B4: 8.75856	Sterimol/L: 20.0397

Surface and Volume Properties
Accessible surface: 654.325	Positive charged surface: 419.845	Negative charged surface: 234.479	Volume: 355.5
Hydrophobic surface: 534.521	Hydrophilic surface: 119.804

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.