MMsINC Database Search


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MMsINC code: MMs02997473

Type: Neutral
Formula: C₁₆H₁₇IO₂

SMILES:

ICCc1cc(OC)c(OCc2ccccc2)cc1

InChI:

InChI=1/C16H17IO2/c1-18-16-11-13(9-10-17)7-8-15(16)19-12-14-5-3-2-4-6-14/h2-8,11H,9-10,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6522 kcal/mol

Physical Properties
Molecular Weight: 368.214 g/mol	logS: -5.09684	SlogP: 4.51807	Reactive groups: 1

Topological Properties
Globularity: 0.0680932	Sterimol/B1: 2.43832	Sterimol/B2: 3.63724	Sterimol/B3: 3.78506
Sterimol/B4: 7.383	Sterimol/L: 18.0725

Surface and Volume Properties
Accessible surface: 568.643	Positive charged surface: 319.587	Negative charged surface: 249.056	Volume: 290.125
Hydrophobic surface: 552.157	Hydrophilic surface: 16.486

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.