MMsINC Database Search


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MMsINC code: MMs01821616

Type: Neutral
Formula: C₁₆H₂₅IO

SMILES:

ICCc1cc(C(C)(C)C)c(O)c(c1)C(C)(C)C

InChI:

InChI=1/C16H25IO/c1-15(2,3)12-9-11(7-8-17)10-13(14(12)18)16(4,5)6/h9-10,18H,7-8H2,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2252 kcal/mol

Physical Properties
Molecular Weight: 360.279 g/mol	logS: -6.27849	SlogP: 4.96467	Reactive groups: 1

Topological Properties
Globularity: 0.181101	Sterimol/B1: 3.39494	Sterimol/B2: 3.7983	Sterimol/B3: 4.23744
Sterimol/B4: 8.51915	Sterimol/L: 12.1959

Surface and Volume Properties
Accessible surface: 538.954	Positive charged surface: 308.934	Negative charged surface: 230.02	Volume: 301.25
Hydrophobic surface: 425.262	Hydrophilic surface: 113.692

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