MMsINC Database Search


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MMsINC code: MMs02809406

Type: Neutral
Formula: C₁₆H₂₀O

SMILES:

O=C1CC2(CCC1(C)C2(C)C)c1ccccc1

InChI:

InChI=1/C16H20O/c1-14(2)15(3)9-10-16(14,11-13(15)17)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3/t15-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4454 kcal/mol

Physical Properties
Molecular Weight: 228.335 g/mol	logS: -3.58743	SlogP: 3.7235	Reactive groups: 0

Topological Properties
Globularity: 0.246461	Sterimol/B1: 1.969	Sterimol/B2: 3.46705	Sterimol/B3: 4.78089
Sterimol/B4: 6.13485	Sterimol/L: 12.657

Surface and Volume Properties
Accessible surface: 426.006	Positive charged surface: 252.045	Negative charged surface: 173.961	Volume: 246.75
Hydrophobic surface: 344.157	Hydrophilic surface: 81.849

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.