MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01726872

Type: Neutral
Formula: C₁₉H₂₉IO₂

SMILES:

Ic1ccc(cc1)C(CCCCCCCCC(OCC)=O)C

InChI:

InChI=1/C19H29IO2/c1-3-22-19(21)11-9-7-5-4-6-8-10-16(2)17-12-14-18(20)15-13-17/h12-16H,3-11H2,1-2H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.8093 kcal/mol

Physical Properties
Molecular Weight: 416.343 g/mol	logS: -7.15049	SlogP: 6.0786	Reactive groups: 1

Topological Properties
Globularity: 0.0249181	Sterimol/B1: 3.49883	Sterimol/B2: 3.55738	Sterimol/B3: 4.04161
Sterimol/B4: 4.91311	Sterimol/L: 24.8441

Surface and Volume Properties
Accessible surface: 698.947	Positive charged surface: 440.875	Negative charged surface: 258.072	Volume: 360.375
Hydrophobic surface: 616.353	Hydrophilic surface: 82.594

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.