MMsINC Database Search


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MMsINC code: MMs02848836

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

OC1CCC(c2c1cc(cc2C)C)C

InChI:

InChI=1/C13H18O/c1-8-6-10(3)13-9(2)4-5-12(14)11(13)7-8/h6-7,9,12,14H,4-5H2,1-3H3/t9-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9789 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.51982	SlogP: 3.32964	Reactive groups: 0

Topological Properties
Globularity: 0.145274	Sterimol/B1: 3.27203	Sterimol/B2: 3.46901	Sterimol/B3: 3.67312
Sterimol/B4: 5.69542	Sterimol/L: 10.9526

Surface and Volume Properties
Accessible surface: 406.92	Positive charged surface: 277.916	Negative charged surface: 129.004	Volume: 208.75
Hydrophobic surface: 347.153	Hydrophilic surface: 59.767

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.