MMsINC Database Search


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MMsINC code: MMs02626824

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

o1c2c(cc1C)c(C)c(O)c(C)c2C

InChI:

InChI=1/C12H14O2/c1-6-5-10-9(4)11(13)7(2)8(3)12(10)14-6/h5,13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.9389 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.26306	SlogP: 3.37208	Reactive groups: 0

Topological Properties
Globularity: 0.0382572	Sterimol/B1: 2.47576	Sterimol/B2: 2.50495	Sterimol/B3: 3.85263
Sterimol/B4: 5.86375	Sterimol/L: 11.5972

Surface and Volume Properties
Accessible surface: 406.638	Positive charged surface: 256.862	Negative charged surface: 143.961	Volume: 197.125
Hydrophobic surface: 363.768	Hydrophilic surface: 42.87

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.