MMsINC Database Search


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MMsINC code: MMs02864894

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(CCCC)(C)c1ccccc1

InChI:

InChI=1/C12H18O/c1-3-4-10-12(2,13)11-8-6-5-7-9-11/h5-9,13H,3-4,10H2,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9338 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.04253	SlogP: 3.3958	Reactive groups: 0

Topological Properties
Globularity: 0.0946112	Sterimol/B1: 3.05359	Sterimol/B2: 3.78935	Sterimol/B3: 3.88464
Sterimol/B4: 3.96081	Sterimol/L: 13.5087

Surface and Volume Properties
Accessible surface: 411.628	Positive charged surface: 274.348	Negative charged surface: 137.281	Volume: 199.875
Hydrophobic surface: 338.474	Hydrophilic surface: 73.154

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

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.