MMsINC Database Search


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MMsINC code: MMs00692775

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1(CCCCC1)Cc1ccccc1

InChI:

InChI=1/C13H18O/c14-13(9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3191 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.68851	SlogP: 2.92427	Reactive groups: 0

Topological Properties
Globularity: 0.147322	Sterimol/B1: 2.91662	Sterimol/B2: 3.48963	Sterimol/B3: 3.94478
Sterimol/B4: 4.18498	Sterimol/L: 12.1717

Surface and Volume Properties
Accessible surface: 399.411	Positive charged surface: 273.551	Negative charged surface: 125.86	Volume: 208.125
Hydrophobic surface: 378.978	Hydrophilic surface: 20.433

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.