MMsINC Database Search


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MMsINC code: MMs03000231

Type: Neutral
Formula: C₁₃H₁₈O

SMILES:

O=C(C(CC)(C)c1ccccc1)CC

InChI:

InChI=1/C13H18O/c1-4-12(14)13(3,5-2)11-9-7-6-8-10-11/h6-10H,4-5H2,1-3H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7102 kcal/mol

Physical Properties
Molecular Weight: 190.286 g/mol	logS: -2.87915	SlogP: 3.3334	Reactive groups: 1

Topological Properties
Globularity: 0.234959	Sterimol/B1: 2.4899	Sterimol/B2: 3.27055	Sterimol/B3: 5.27292
Sterimol/B4: 5.77612	Sterimol/L: 12.2603

Surface and Volume Properties
Accessible surface: 404.609	Positive charged surface: 255.274	Negative charged surface: 149.335	Volume: 213.375
Hydrophobic surface: 332.793	Hydrophilic surface: 71.816

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.