MMsINC Database Search


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MMsINC code: MMs00521148

Type: Neutral
Formula: C₁₂H₁₈O₃

SMILES:

O(C)c1cc(ccc1OC)CC(O)(C)C

InChI:

InChI=1/C12H18O3/c1-12(2,13)8-9-5-6-10(14-3)11(7-9)15-4/h5-7,13H,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8165 kcal/mol

Physical Properties
Molecular Weight: 210.273 g/mol	logS: -1.97255	SlogP: 2.01717	Reactive groups: 0

Topological Properties
Globularity: 0.0981569	Sterimol/B1: 3.06673	Sterimol/B2: 3.50382	Sterimol/B3: 3.73026
Sterimol/B4: 5.77234	Sterimol/L: 12.994

Surface and Volume Properties
Accessible surface: 434.622	Positive charged surface: 340.527	Negative charged surface: 94.0947	Volume: 218.5
Hydrophobic surface: 350.617	Hydrophilic surface: 84.005

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.