MMsINC Database Search


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MMsINC code: MMs03129179

Type: Neutral
Formula: C₂₄H₂₂O₂

SMILES:

O=C(C(C(CC(=O)c1ccccc1)c1ccccc1)C)c1ccccc1

InChI:

InChI=1/C24H22O2/c1-18(24(26)21-15-9-4-10-16-21)22(19-11-5-2-6-12-19)17-23(25)20-13-7-3-8-14-20/h2-16,18,22H,17H2,1H3/t18-,22-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.164 kcal/mol

Physical Properties
Molecular Weight: 342.438 g/mol	logS: -5.45858	SlogP: 5.5622	Reactive groups: 0

Topological Properties
Globularity: 0.0983149	Sterimol/B1: 2.11158	Sterimol/B2: 2.56181	Sterimol/B3: 5.59578
Sterimol/B4: 8.48097	Sterimol/L: 17.502

Surface and Volume Properties
Accessible surface: 623.81	Positive charged surface: 347.33	Negative charged surface: 276.48	Volume: 355.625
Hydrophobic surface: 569.885	Hydrophilic surface: 53.925

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.