MMsINC Database Search


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MMsINC code: MMs02013320

Type: Neutral
Formula: C₂₂H₂₀O₅

SMILES:

O1c2c(C3=C(CCCC3)C1=O)ccc(OCc1ccc(cc1)C(O)=O)c2C

InChI:

InChI=1/C22H20O5/c1-13-19(26-12-14-6-8-15(9-7-14)21(23)24)11-10-17-16-4-2-3-5-18(16)22(25)27-20(13)17/h6-11H,2-5,12H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.9079 kcal/mol

Physical Properties
Molecular Weight: 364.397 g/mol	logS: -5.9949	SlogP: 4.78522	Reactive groups: 0

Topological Properties
Globularity: 0.033557	Sterimol/B1: 2.32904	Sterimol/B2: 3.62901	Sterimol/B3: 3.6554
Sterimol/B4: 6.57355	Sterimol/L: 20.2102

Surface and Volume Properties
Accessible surface: 622.543	Positive charged surface: 390.478	Negative charged surface: 232.064	Volume: 341.375
Hydrophobic surface: 468.451	Hydrophilic surface: 154.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02013321
IFLAB-ZINC04077383