MMsINC Database Search


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MMsINC code: MMs01652443

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(ccc(C)c2C)C(=CC1=O)COC(=O)\C=C\c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.625 kcal/mol

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

Topological Properties
Globularity: 0.00408356	Sterimol/B1: 2.37619	Sterimol/B2: 2.512	Sterimol/B3: 3.60372
Sterimol/B4: 6.34481	Sterimol/L: 21.3547

Surface and Volume Properties
Accessible surface: 656.813	Positive charged surface: 385.1	Negative charged surface: 271.713	Volume: 350.5
Hydrophobic surface: 546.442	Hydrophilic surface: 110.371

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.