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MMsINC code: MMs02028631

Type: Neutral
Formula: C₂₃H₂₄O₅

SMILES:

O1c2c(cc(CCCCCC)c(OCC(O)=O)c2)C(=CC1=O)c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4745 kcal/mol

Physical Properties
Molecular Weight: 380.44 g/mol	logS: -7.33128	SlogP: 4.44076	Reactive groups: 0

Topological Properties
Globularity: 0.0666773	Sterimol/B1: 2.49805	Sterimol/B2: 3.35034	Sterimol/B3: 4.40138
Sterimol/B4: 10.7693	Sterimol/L: 15.5776

Surface and Volume Properties
Accessible surface: 677.166	Positive charged surface: 430.149	Negative charged surface: 247.017	Volume: 371.5
Hydrophobic surface: 488.709	Hydrophilic surface: 188.457

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

MMs02028632
IFLAB-ZINC04247454