MMsINC Database Search


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MMsINC code: MMs02676128

Type: Neutral
Formula: C₁₁H₁₄O₂

SMILES:

O1C(COC1CC)c1ccccc1

InChI:

InChI=1/C11H14O2/c1-2-11-12-8-10(13-11)9-6-4-3-5-7-9/h3-7,10-11H,2,8H2,1H3/t10-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5596 kcal/mol

Physical Properties
Molecular Weight: 178.231 g/mol	logS: -2.20227	SlogP: 2.6061	Reactive groups: 0

Topological Properties
Globularity: 0.0600848	Sterimol/B1: 2.94375	Sterimol/B2: 3.26766	Sterimol/B3: 3.84524
Sterimol/B4: 3.98315	Sterimol/L: 13.1794

Surface and Volume Properties
Accessible surface: 395.705	Positive charged surface: 269.185	Negative charged surface: 126.519	Volume: 186.875
Hydrophobic surface: 352.611	Hydrophilic surface: 43.094

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.