MMsINC Database Search


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MMsINC code: MMs03378661

Type: Neutral
Formula: C₁₂H₁₈O

SMILES:

Oc1cc(C)c(cc1C)C(C)(C)C

InChI:

InChI=1/C12H18O/c1-8-7-11(13)9(2)6-10(8)12(3,4)5/h6-7,13H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.784 kcal/mol

Physical Properties
Molecular Weight: 178.275 g/mol	logS: -3.6769	SlogP: 3.30654	Reactive groups: 0

Topological Properties
Globularity: 0.141051	Sterimol/B1: 2.70061	Sterimol/B2: 3.486	Sterimol/B3: 3.70703
Sterimol/B4: 6.01647	Sterimol/L: 10.5677

Surface and Volume Properties
Accessible surface: 395.194	Positive charged surface: 259.054	Negative charged surface: 136.139	Volume: 198.875
Hydrophobic surface: 303.301	Hydrophilic surface: 91.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.