MMsINC Database Search


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MMsINC code: MMs03463065

Type: Neutral
Formula: C₂₂H₂₈O₃

SMILES:

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

InChI:

InChI=1/C22H28O3/c1-15(2)14-18(16-10-6-5-7-11-16)20-21(23)17-12-8-3-4-9-13-19(17)25-22(20)24/h5-7,10-11,15,18,23H,3-4,8-9,12-14H2,1-2H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.314 kcal/mol

Physical Properties
Molecular Weight: 340.463 g/mol	logS: -6.78857	SlogP: 5.7935	Reactive groups: 0

Topological Properties
Globularity: 0.168082	Sterimol/B1: 3.194	Sterimol/B2: 3.34538	Sterimol/B3: 5.55797
Sterimol/B4: 7.44269	Sterimol/L: 14.0301

Surface and Volume Properties
Accessible surface: 578.804	Positive charged surface: 386.558	Negative charged surface: 192.246	Volume: 348.875
Hydrophobic surface: 477.543	Hydrophilic surface: 101.261

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.