MMsINC Database Search


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MMsINC code: MMs02325907

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

OC(CCCCCC)c1ccccc1

InChI:

InChI=1/C13H20O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10,13-14H,2-4,8,11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9189 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.74576	SlogP: 3.7859	Reactive groups: 0

Topological Properties
Globularity: 0.0574903	Sterimol/B1: 2.87163	Sterimol/B2: 3.56853	Sterimol/B3: 3.64612
Sterimol/B4: 3.72619	Sterimol/L: 15.948

Surface and Volume Properties
Accessible surface: 458.684	Positive charged surface: 316.003	Negative charged surface: 142.681	Volume: 222.375
Hydrophobic surface: 399.454	Hydrophilic surface: 59.23

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.