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MMsINC code: MMs01795716

Type: Ionized
Formula: C₂₂H₂₁O₅-

SMILES:

O1c2c(ccc(OCc3cc(ccc3C)C)c2C)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C22H22O5/c1-12-5-6-13(2)16(9-12)11-26-19-8-7-17-14(3)18(10-20(23)24)22(25)27-21(17)15(19)4/h5-9H,10-11H2,1-4H3,(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2232 kcal/mol

Physical Properties
Molecular Weight: 365.405 g/mol	logS: -6.17579	SlogP: 3.28976	Reactive groups: 0

Topological Properties
Globularity: 0.03434	Sterimol/B1: 2.034	Sterimol/B2: 3.09176	Sterimol/B3: 4.04829
Sterimol/B4: 7.67473	Sterimol/L: 18.3994

Surface and Volume Properties
Accessible surface: 625.627	Positive charged surface: 354.311	Negative charged surface: 271.316	Volume: 354.375
Hydrophobic surface: 492.554	Hydrophilic surface: 133.073

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01795715
IBS-ZINC02149948