MMsINC Database Search


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MMsINC code: MMs00007309

Type: Neutral
Formula: C₁₃H₂₀O₃

SMILES:

O(C(OCC)(OCC)c1ccccc1)CC

InChI:

InChI=1/C13H20O3/c1-4-14-13(15-5-2,16-6-3)12-10-8-7-9-11-12/h7-11H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7423 kcal/mol

Physical Properties
Molecular Weight: 224.3 g/mol	logS: -2.87991	SlogP: 3.2179	Reactive groups: 0

Topological Properties
Globularity: 0.372235	Sterimol/B1: 2.86314	Sterimol/B2: 5.33362	Sterimol/B3: 5.56999
Sterimol/B4: 6.32751	Sterimol/L: 12.1547

Surface and Volume Properties
Accessible surface: 477.536	Positive charged surface: 329.083	Negative charged surface: 148.454	Volume: 241.875
Hydrophobic surface: 395.423	Hydrophilic surface: 82.113

Pharmacophoric Properties
Hydrogen bond donors: 0	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.