MMsINC Database Search


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MMsINC code: MMs00050425

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C(CC)(C)C)c1ccccc1

InChI:

InChI=1/C12H16O/c1-4-12(2,3)11(13)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5952 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.81768	SlogP: 3.3055	Reactive groups: 0

Topological Properties
Globularity: 0.107061	Sterimol/B1: 3.50023	Sterimol/B2: 3.73783	Sterimol/B3: 3.88579
Sterimol/B4: 4.01608	Sterimol/L: 12.5167

Surface and Volume Properties
Accessible surface: 386.47	Positive charged surface: 228.172	Negative charged surface: 158.298	Volume: 195
Hydrophobic surface: 309.251	Hydrophilic surface: 77.219

Pharmacophoric Properties
Hydrogen bond donors: 0	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.