MMsINC Database Search


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MMsINC code: MMs01726871

Type: Neutral
Formula: C₁₉H₂₉IO₂

SMILES:

Ic1ccccc1C(CCCCCCCCC(OCC)=O)C

InChI:

InChI=1/C19H29IO2/c1-3-22-19(21)15-9-7-5-4-6-8-12-16(2)17-13-10-11-14-18(17)20/h10-11,13-14,16H,3-9,12,15H2,1-2H3/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9668 kcal/mol

Physical Properties
Molecular Weight: 416.343 g/mol	logS: -6.83704	SlogP: 6.0786	Reactive groups: 1

Topological Properties
Globularity: 0.0271816	Sterimol/B1: 3.67968	Sterimol/B2: 3.918	Sterimol/B3: 4.02284
Sterimol/B4: 4.94884	Sterimol/L: 23.1163

Surface and Volume Properties
Accessible surface: 684.749	Positive charged surface: 437.12	Negative charged surface: 247.629	Volume: 360.5
Hydrophobic surface: 603.273	Hydrophilic surface: 81.476

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.