MMsINC Database Search


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MMsINC code: MMs02361571

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(C(C)(C)C)c1ccc(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5822 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -3.2503	SlogP: 3.53224	Reactive groups: 0

Topological Properties
Globularity: 0.0996229	Sterimol/B1: 2.99139	Sterimol/B2: 3.6051	Sterimol/B3: 3.62035
Sterimol/B4: 5.77291	Sterimol/L: 12.3391

Surface and Volume Properties
Accessible surface: 413.876	Positive charged surface: 263.102	Negative charged surface: 150.774	Volume: 211.75
Hydrophobic surface: 346.723	Hydrophilic surface: 67.153

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.