MMsINC Database Search


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MMsINC code: MMs02350829

Type: Neutral
Formula: C₉H₁₅IO

SMILES:

IC12CC(CC1)C(C)(C)C2O

InChI:

InChI=1/C9H15IO/c1-8(2)6-3-4-9(10,5-6)7(8)11/h6-7,11H,3-5H2,1-2H3/t6-,7-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7531 kcal/mol

Physical Properties
Molecular Weight: 266.122 g/mol	logS: -2.7809	SlogP: 2.7809	Reactive groups: 0

Topological Properties
Globularity: 0.603875	Sterimol/B1: 2.24177	Sterimol/B2: 3.74133	Sterimol/B3: 4.14889
Sterimol/B4: 5.88524	Sterimol/L: 9.35664

Surface and Volume Properties
Accessible surface: 361.695	Positive charged surface: 206.771	Negative charged surface: 154.923	Volume: 187.875
Hydrophobic surface: 297.636	Hydrophilic surface: 64.059

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.