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MMsINC code: MMs03464473

Type: Neutral
Formula: C₂₀H₂₄O₄

SMILES:

O=C1c2c(cccc2)C(=O)C(C)=C1CCCCCCCCC(O)=O

InChI:

InChI=1/C20H24O4/c1-14-15(10-6-4-2-3-5-7-13-18(21)22)20(24)17-12-9-8-11-16(17)19(14)23/h8-9,11-12H,2-7,10,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.848 kcal/mol

Physical Properties
Molecular Weight: 328.408 g/mol	logS: -5.21345	SlogP: 4.5875	Reactive groups: 1

Topological Properties
Globularity: 0.0341486	Sterimol/B1: 2.17443	Sterimol/B2: 3.13118	Sterimol/B3: 3.83135
Sterimol/B4: 7.65975	Sterimol/L: 21.38

Surface and Volume Properties
Accessible surface: 621.757	Positive charged surface: 393.167	Negative charged surface: 228.59	Volume: 329.25
Hydrophobic surface: 459.849	Hydrophilic surface: 161.908

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

MMs03464474
PUBCHEM-ZINC05964134