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MMsINC code: MMs00929875

Type: Neutral
Formula: C₂₂H₂₈O₅

SMILES:

O1c2cc(OC(C(O)=O)C)c(cc2C2=C(CCCC2)C1=O)CCCCCC

InChI:

InChI=1/C22H28O5/c1-3-4-5-6-9-15-12-18-16-10-7-8-11-17(16)22(25)27-20(18)13-19(15)26-14(2)21(23)24/h12-14H,3-11H2,1-2H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0442 kcal/mol

Physical Properties
Molecular Weight: 372.461 g/mol	logS: -7.15675	SlogP: 4.90787	Reactive groups: 0

Topological Properties
Globularity: 0.0637995	Sterimol/B1: 2.22607	Sterimol/B2: 2.23419	Sterimol/B3: 4.54488
Sterimol/B4: 10.69	Sterimol/L: 17.158

Surface and Volume Properties
Accessible surface: 667.379	Positive charged surface: 468.138	Negative charged surface: 199.242	Volume: 368
Hydrophobic surface: 476.539	Hydrophilic surface: 190.84

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00929876
CHEMDIV-ZINC04151980