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MMsINC code: MMs01804410

Type: Ionized
Formula: C₂₃H₂₃O₅-

SMILES:

O1c2c(ccc(OCc3ccc(cc3)C(C)(C)C)c2)C(C)=C(CC(=O)[O-])C1=O

InChI:

InChI=1/C23H24O5/c1-14-18-10-9-17(11-20(18)28-22(26)19(14)12-21(24)25)27-13-15-5-7-16(8-6-15)23(2,3)4/h5-11H,12-13H2,1-4H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4771 kcal/mol

Physical Properties
Molecular Weight: 379.432 g/mol	logS: -7.08706	SlogP: 3.662	Reactive groups: 0

Topological Properties
Globularity: 0.0278257	Sterimol/B1: 2.29234	Sterimol/B2: 2.91706	Sterimol/B3: 4.48303
Sterimol/B4: 6.63199	Sterimol/L: 21.2112

Surface and Volume Properties
Accessible surface: 663.435	Positive charged surface: 381.952	Negative charged surface: 281.482	Volume: 372.875
Hydrophobic surface: 470.711	Hydrophilic surface: 192.724

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:

MMs01804409
IBS-ZINC02212374