MMsINC Database Search


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MMsINC code: MMs03172176

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

OC(Cc1ccccc1)C(C)(C)C

InChI:

InChI=1/C12H18O/c1-12(2,3)11(13)9-10-7-5-4-6-8-10/h4-8,11,13H,9H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5472 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -2.14989	SlogP: 2.63607	Reactive groups: 0

Topological Properties
Globularity: 0.121696	Sterimol/B1: 2.38506	Sterimol/B2: 2.51557	Sterimol/B3: 4.40599
Sterimol/B4: 4.76224	Sterimol/L: 12.3936

Surface and Volume Properties
Accessible surface: 400.793	Positive charged surface: 246.3	Negative charged surface: 154.493	Volume: 202.875
Hydrophobic surface: 320.81	Hydrophilic surface: 79.983

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.