MMsINC Database Search


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MMsINC code: MMs02238343

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

OCCC(CCO)(CC)c1ccccc1

InChI:

InChI=1/C13H20O2/c1-2-13(8-10-14,9-11-15)12-6-4-3-5-7-12/h3-7,14-15H,2,8-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3021 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.32337	SlogP: 2.0992	Reactive groups: 0

Topological Properties
Globularity: 0.332514	Sterimol/B1: 2.30238	Sterimol/B2: 3.06611	Sterimol/B3: 4.82209
Sterimol/B4: 8.28881	Sterimol/L: 12.0522

Surface and Volume Properties
Accessible surface: 427.716	Positive charged surface: 288.744	Negative charged surface: 138.972	Volume: 224
Hydrophobic surface: 297.443	Hydrophilic surface: 130.273

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.