MMsINC Database Search


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MMsINC code: MMs02903278

Type: Neutral
Formula: C₁₄H₂₀O₂

SMILES:

O(C)c1ccc(cc1C(C)(C)C)\C=C\CO

InChI:

InChI=1/C14H20O2/c1-14(2,3)12-10-11(6-5-9-15)7-8-13(12)16-4/h5-8,10,15H,9H2,1-4H3/b6-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.5472 kcal/mol

Physical Properties
Molecular Weight: 220.312 g/mol	logS: -3.41823	SlogP: 2.9982	Reactive groups: 0

Topological Properties
Globularity: 0.0682773	Sterimol/B1: 2.1325	Sterimol/B2: 3.61227	Sterimol/B3: 3.63467
Sterimol/B4: 7.67275	Sterimol/L: 13.683

Surface and Volume Properties
Accessible surface: 472.361	Positive charged surface: 332.318	Negative charged surface: 140.043	Volume: 239.625
Hydrophobic surface: 339.68	Hydrophilic surface: 132.681

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.