MMsINC Database Search


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MMsINC code: MMs02878208

Type: Neutral
Formula: C₁₃H₂₀O₂

SMILES:

O(CCO)c1c(cccc1C)C(C)(C)C

InChI:

InChI=1/C13H20O2/c1-10-6-5-7-11(13(2,3)4)12(10)15-9-8-14/h5-7,14H,8-9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1925 kcal/mol

Physical Properties
Molecular Weight: 208.301 g/mol	logS: -3.09932	SlogP: 2.66362	Reactive groups: 0

Topological Properties
Globularity: 0.171674	Sterimol/B1: 3.10007	Sterimol/B2: 3.4251	Sterimol/B3: 3.78508
Sterimol/B4: 6.75571	Sterimol/L: 10.6975

Surface and Volume Properties
Accessible surface: 424.371	Positive charged surface: 294.285	Negative charged surface: 130.086	Volume: 225.875
Hydrophobic surface: 330.753	Hydrophilic surface: 93.618

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.