MMsINC Database Search


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MMsINC code: MMs00866882

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

Oc1cc(C)c(cc1)C1CCCCC1

InChI:

InChI=1/C13H18O/c1-10-9-12(14)7-8-13(10)11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.7568 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -4.44483	SlogP: 3.74832	Reactive groups: 0

Topological Properties
Globularity: 0.148587	Sterimol/B1: 2.1051	Sterimol/B2: 3.51864	Sterimol/B3: 3.83611
Sterimol/B4: 6.62583	Sterimol/L: 12.6097

Surface and Volume Properties
Accessible surface: 408.269	Positive charged surface: 287.393	Negative charged surface: 120.876	Volume: 207.75
Hydrophobic surface: 356.795	Hydrophilic surface: 51.474

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.