MMsINC Database Search


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MMsINC code: MMs00412937

Type: Neutral
Formula: C₁₂H₂₂O₂

SMILES:

OCC1CC(C=C(C1)C(C)(C)C)CO

InChI:

InChI=1/C12H22O2/c1-12(2,3)11-5-9(7-13)4-10(6-11)8-14/h5,9-10,13-14H,4,6-8H2,1-3H3/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6867 kcal/mol

Physical Properties
Molecular Weight: 198.306 g/mol	logS: -1.63268	SlogP: 1.9697	Reactive groups: 0

Topological Properties
Globularity: 0.218934	Sterimol/B1: 3.29277	Sterimol/B2: 3.82553	Sterimol/B3: 4.35392
Sterimol/B4: 5.84739	Sterimol/L: 10.6521

Surface and Volume Properties
Accessible surface: 426.821	Positive charged surface: 331.432	Negative charged surface: 95.3892	Volume: 218.75
Hydrophobic surface: 273.444	Hydrophilic surface: 153.377

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

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.