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MMsINC code: MMs02445723

Type: Neutral
Formula: C₁₆H₂₀O

SMILES:

O=C(C)c1ccc(cc1)CC1C2CC(C1)CC2

InChI:

InChI=1/C16H20O/c1-11(17)14-5-2-12(3-6-14)8-16-10-13-4-7-15(16)9-13/h2-3,5-6,13,15-16H,4,7-10H2,1H3/t13-,15+,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0389 kcal/mol

Physical Properties
Molecular Weight: 228.335 g/mol	logS: -5.57353	SlogP: 3.86787	Reactive groups: 0

Topological Properties
Globularity: 0.095626	Sterimol/B1: 3.19237	Sterimol/B2: 3.2589	Sterimol/B3: 4.19428
Sterimol/B4: 4.39313	Sterimol/L: 14.5606

Surface and Volume Properties
Accessible surface: 465.17	Positive charged surface: 304.956	Negative charged surface: 160.213	Volume: 246.375
Hydrophobic surface: 424.985	Hydrophilic surface: 40.185

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.