MMsINC Database Search


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MMsINC code: MMs02891540

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O(C(C)(C)C)c1ccc(cc1)C=C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.293 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.51358	SlogP: 3.5069	Reactive groups: 0

Topological Properties
Globularity: 0.0833573	Sterimol/B1: 2.39358	Sterimol/B2: 2.5713	Sterimol/B3: 4.83794
Sterimol/B4: 5.33151	Sterimol/L: 12.969

Surface and Volume Properties
Accessible surface: 405.933	Positive charged surface: 238.787	Negative charged surface: 167.146	Volume: 198.25
Hydrophobic surface: 310.416	Hydrophilic surface: 95.517

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.