MMsINC Database Search


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MMsINC code: MMs02294495

Type: Neutral
Formula: C₁₂H₁₆O₂

SMILES:

O1C(OC)(C1(CC)C)c1ccccc1

InChI:

InChI=1/C12H16O2/c1-4-11(2)12(13-3,14-11)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7242 kcal/mol

Physical Properties
Molecular Weight: 192.258 g/mol	logS: -2.70471	SlogP: 2.9962	Reactive groups: 1

Topological Properties
Globularity: 0.195216	Sterimol/B1: 2.55238	Sterimol/B2: 3.74178	Sterimol/B3: 3.77306
Sterimol/B4: 7.0593	Sterimol/L: 10.7209

Surface and Volume Properties
Accessible surface: 411.039	Positive charged surface: 283.955	Negative charged surface: 127.083	Volume: 205.125
Hydrophobic surface: 368.749	Hydrophilic surface: 42.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.