MMsINC Database Search


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MMsINC code: MMs02302909

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC(CC)(C)c1ccc(cc1)C=C

InChI:

InChI=1/C12H16O/c1-4-10-6-8-11(9-7-10)12(3,13)5-2/h4,6-9,13H,1,5H2,2-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.8061 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.10878	SlogP: 3.2586	Reactive groups: 0

Topological Properties
Globularity: 0.0865011	Sterimol/B1: 2.52226	Sterimol/B2: 2.56398	Sterimol/B3: 4.04302
Sterimol/B4: 4.78612	Sterimol/L: 13.0048

Surface and Volume Properties
Accessible surface: 401.372	Positive charged surface: 232.868	Negative charged surface: 168.503	Volume: 198.375
Hydrophobic surface: 289.973	Hydrophilic surface: 111.399

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.