MMsINC Database Search


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

MMsINC code: MMs03104040

Type: Neutral
Formula: C₁₀H₁₇IO

SMILES:

ICC1(C2CC(O)C1(CC2)C)C

InChI:

InChI=1/C10H17IO/c1-9-4-3-7(5-8(9)12)10(9,2)6-11/h7-8,12H,3-6H2,1-2H3/t7-,8-,9+,10+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6173 kcal/mol

Physical Properties
Molecular Weight: 280.149 g/mol	logS: -3.04524	SlogP: 2.6086	Reactive groups: 1

Topological Properties
Globularity: 0.869904	Sterimol/B1: 2.25293	Sterimol/B2: 3.4925	Sterimol/B3: 5.32668
Sterimol/B4: 7.03262	Sterimol/L: 8.69339

Surface and Volume Properties
Accessible surface: 373.992	Positive charged surface: 218.31	Negative charged surface: 155.682	Volume: 205.125
Hydrophobic surface: 303.786	Hydrophilic surface: 70.206

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 4

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.