MMsINC Database Search


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MMsINC code: MMs03693197

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

O1C2=C(CCCCCC2)C(O)=C(C(CCCC)c2ccccc2)C1=O

InChI:

InChI=1/C22H28O3/c1-2-3-13-17(16-11-7-6-8-12-16)20-21(23)18-14-9-4-5-10-15-19(18)25-22(20)24/h6-8,11-12,17,23H,2-5,9-10,13-15H2,1H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.585 kcal/mol

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

Topological Properties
Globularity: 0.138318	Sterimol/B1: 2.79266	Sterimol/B2: 4.06818	Sterimol/B3: 4.23338
Sterimol/B4: 7.87908	Sterimol/L: 15.8262

Surface and Volume Properties
Accessible surface: 603.202	Positive charged surface: 405.034	Negative charged surface: 198.167	Volume: 349.5
Hydrophobic surface: 519.775	Hydrophilic surface: 83.427

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: 1

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Ions/Tautomers related molecules: no related molecules available.