MMsINC Database Search


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MMsINC code: MMs03219873

Type: Neutral
Formula: C₁₃H₁₈O₃

SMILES:

O(C)c1cc(ccc1OC)\C=C\C(O)(C)C

InChI:

InChI=1/C13H18O3/c1-13(2,14)8-7-10-5-6-11(15-3)12(9-10)16-4/h5-9,14H,1-4H3/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4338 kcal/mol

Physical Properties
Molecular Weight: 222.284 g/mol	logS: -2.4169	SlogP: 2.4879	Reactive groups: 0

Topological Properties
Globularity: 0.0549133	Sterimol/B1: 2.37462	Sterimol/B2: 3.74914	Sterimol/B3: 4.87461
Sterimol/B4: 5.78657	Sterimol/L: 13.8791

Surface and Volume Properties
Accessible surface: 476.826	Positive charged surface: 353.897	Negative charged surface: 122.929	Volume: 232.125
Hydrophobic surface: 382.004	Hydrophilic surface: 94.822

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.