MMsINC Database Search


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MMsINC code: MMs03724217

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O1C2=C(CCCCCCCC2)C(O)=C(C(CC)c2ccccc2)C1=O

InChI:

InChI=1/C22H28O3/c1-2-17(16-12-8-7-9-13-16)20-21(23)18-14-10-5-3-4-6-11-15-19(18)25-22(20)24/h7-9,12-13,17,23H,2-6,10-11,14-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.694 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.78857	SlogP: 5.9376	Reactive groups: 0

Topological Properties
Globularity: 0.116019	Sterimol/B1: 2.4009	Sterimol/B2: 2.96615	Sterimol/B3: 5.28697
Sterimol/B4: 7.92182	Sterimol/L: 14.866

Surface and Volume Properties
Accessible surface: 581.176	Positive charged surface: 374.933	Negative charged surface: 206.242	Volume: 345.75
Hydrophobic surface: 507.653	Hydrophilic surface: 73.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.