MMsINC Database Search


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MMsINC code: MMs03521916

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

Oc1cc(cc(C(C)C)c1C)C(C)C

InChI:

InChI=1/C13H20O/c1-8(2)11-6-12(9(3)4)10(5)13(14)7-11/h6-9,14H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2907 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -4.19212	SlogP: 3.94742	Reactive groups: 0

Topological Properties
Globularity: 0.174384	Sterimol/B1: 3.00237	Sterimol/B2: 3.53467	Sterimol/B3: 3.75885
Sterimol/B4: 6.01793	Sterimol/L: 10.863

Surface and Volume Properties
Accessible surface: 435.587	Positive charged surface: 303.23	Negative charged surface: 132.357	Volume: 221.375
Hydrophobic surface: 310.64	Hydrophilic surface: 124.947

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.