MMsINC Database Search


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MMsINC code: MMs02423989

Type: Neutral
Formula: C₁₆H₂₂O₂

SMILES:

OCC1(CC(C)=C(CC1c1ccccc1)C)CO

InChI:

InChI=1/C16H22O2/c1-12-8-15(14-6-4-3-5-7-14)16(10-17,11-18)9-13(12)2/h3-7,15,17-18H,8-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8084 kcal/mol

Physical Properties
Molecular Weight: 246.35 g/mol	logS: -2.23303	SlogP: 2.8714	Reactive groups: 0

Topological Properties
Globularity: 0.211813	Sterimol/B1: 2.41491	Sterimol/B2: 3.92348	Sterimol/B3: 4.24879
Sterimol/B4: 7.68493	Sterimol/L: 12.8903

Surface and Volume Properties
Accessible surface: 465.566	Positive charged surface: 332.881	Negative charged surface: 132.685	Volume: 258.5
Hydrophobic surface: 379.656	Hydrophilic surface: 85.91

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.