MMsINC Database Search


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MMsINC code: MMs02996549

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

O=C1C(C)(C)C(=C)C(C)=C(C)C1(C)C

InChI:

InChI=1/C13H20O/c1-8-9(2)12(4,5)11(14)13(6,7)10(8)3/h2H2,1,3-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.3113 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -2.62754	SlogP: 3.5141	Reactive groups: 0

Topological Properties
Globularity: 0.285792	Sterimol/B1: 2.05474	Sterimol/B2: 3.31288	Sterimol/B3: 3.84309
Sterimol/B4: 7.03737	Sterimol/L: 9.8391

Surface and Volume Properties
Accessible surface: 392.483	Positive charged surface: 241.262	Negative charged surface: 151.221	Volume: 217.125
Hydrophobic surface: 279.051	Hydrophilic surface: 113.432

Pharmacophoric Properties
Hydrogen bond donors: 0	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.