MMsINC Database Search


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MMsINC code: MMs02326463

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CCCCC)c1ccc(cc1)CCO

InChI:

InChI=1/C13H20O2/c1-2-3-4-11-15-13-7-5-12(6-8-13)9-10-14/h5-8,14H,2-4,9-11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4552 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -2.82717	SlogP: 2.79037	Reactive groups: 0

Topological Properties
Globularity: 0.028847	Sterimol/B1: 2.43496	Sterimol/B2: 2.76997	Sterimol/B3: 2.94052
Sterimol/B4: 5.20926	Sterimol/L: 17.4766

Surface and Volume Properties
Accessible surface: 490.112	Positive charged surface: 358.865	Negative charged surface: 131.247	Volume: 231.375
Hydrophobic surface: 407.06	Hydrophilic surface: 83.052

Pharmacophoric Properties
Hydrogen bond donors: 1	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.