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MMsINC code: MMs01782579

Type: Ionized
Formula: C₂₄H₂₅O₅-

SMILES:

O1c2c(ccc(OCc3c(C)c(C)c(C)c(C)c3C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C24H26O5/c1-12-13(2)15(4)21(16(5)14(12)3)11-28-18-7-8-19-17(6)20(10-23(25)26)24(27)29-22(19)9-18/h7-9H,10-11H2,1-6H3,(H,25,26)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.275 kcal/mol

Physical Properties
Molecular Weight: 393.459 g/mol	logS: -7.43708	SlogP: 3.9066	Reactive groups: 0

Topological Properties
Globularity: 0.0534762	Sterimol/B1: 3.9484	Sterimol/B2: 4.20935	Sterimol/B3: 4.22322
Sterimol/B4: 5.82148	Sterimol/L: 19.4622

Surface and Volume Properties
Accessible surface: 662.707	Positive charged surface: 380.275	Negative charged surface: 282.432	Volume: 388.25
Hydrophobic surface: 520.761	Hydrophilic surface: 141.946

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:

MMs01782578
IBS-ZINC02092262