MMsINC Database Search


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MMsINC code: MMs02245038

Type: Neutral
Formula: C₁₂H₂₄O

SMILES:

O(C)C1CC(CCC1C(C)(C)C)C

InChI:

InChI=1/C12H24O/c1-9-6-7-10(12(2,3)4)11(8-9)13-5/h9-11H,6-8H2,1-5H3/t9-,10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9468 kcal/mol

Physical Properties
Molecular Weight: 184.323 g/mol	logS: -3.46697	SlogP: 3.4837	Reactive groups: 0

Topological Properties
Globularity: 0.180414	Sterimol/B1: 3.38446	Sterimol/B2: 3.54499	Sterimol/B3: 3.99342
Sterimol/B4: 5.53578	Sterimol/L: 11.1261

Surface and Volume Properties
Accessible surface: 400.877	Positive charged surface: 316.451	Negative charged surface: 84.4261	Volume: 218.625
Hydrophobic surface: 329.58	Hydrophilic surface: 71.297

Pharmacophoric Properties
Hydrogen bond donors: 0	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.