MMsINC Database Search


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MMsINC code: MMs02253640

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCCCC1c1cc(ccc1)C

InChI:

InChI=1/C13H18O/c1-10-5-4-6-11(9-10)12-7-2-3-8-13(12)14/h4-6,9,12-14H,2-3,7-8H2,1H3/t12-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.6504 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.83522	SlogP: 3.01352	Reactive groups: 0

Topological Properties
Globularity: 0.138979	Sterimol/B1: 2.50199	Sterimol/B2: 3.27061	Sterimol/B3: 3.93421
Sterimol/B4: 5.6029	Sterimol/L: 12.679

Surface and Volume Properties
Accessible surface: 412.995	Positive charged surface: 296.158	Negative charged surface: 116.837	Volume: 208.375
Hydrophobic surface: 383.37	Hydrophilic surface: 29.625

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