MMsINC Database Search


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MMsINC code: MMs03269629

Type: Neutral
Formula: C₁₂H₁₈O₂

SMILES:

O(C)c1ccc(OC)cc1C(C)(C)C

InChI:

InChI=1/C12H18O2/c1-12(2,3)10-8-9(13-4)6-7-11(10)14-5/h6-8H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8547 kcal/mol

Physical Properties
Molecular Weight: 194.274 g/mol	logS: -3.19177	SlogP: 3.0013	Reactive groups: 0

Topological Properties
Globularity: 0.117056	Sterimol/B1: 1.969	Sterimol/B2: 3.6196	Sterimol/B3: 3.62869
Sterimol/B4: 7.73994	Sterimol/L: 11.6383

Surface and Volume Properties
Accessible surface: 418.411	Positive charged surface: 317.846	Negative charged surface: 100.565	Volume: 211
Hydrophobic surface: 355.457	Hydrophilic surface: 62.954

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

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.