MMsINC Database Search


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MMsINC code: MMs01711471

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1ccccc1OC

InChI:

InChI=1/C22H20O5/c1-14-8-10-18-17(12-21(24)27-22(18)15(14)2)13-26-20(23)11-9-16-6-4-5-7-19(16)25-3/h4-12H,13H2,1-3H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.853 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -6.14725	SlogP: 3.87104	Reactive groups: 0

Topological Properties
Globularity: 0.00434411	Sterimol/B1: 2.3781	Sterimol/B2: 2.51196	Sterimol/B3: 3.47356
Sterimol/B4: 7.12654	Sterimol/L: 19.599

Surface and Volume Properties
Accessible surface: 654.017	Positive charged surface: 388.971	Negative charged surface: 265.046	Volume: 349.5
Hydrophobic surface: 550.672	Hydrophilic surface: 103.345

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.