MMsINC Database Search


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MMsINC code: MMs01875183

Type: Neutral
Formula: C₁₇H₃₀O₂

SMILES:

O1CC2(CO)C(C(C(=CC2C)C)C1CCCCC)C

InChI:

InChI=1/C17H30O2/c1-5-6-7-8-15-16-12(2)9-13(3)17(10-18,11-19-15)14(16)4/h9,13-16,18H,5-8,10-11H2,1-4H3/t13-,14-,15+,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.3019 kcal/mol

Physical Properties
Molecular Weight: 266.425 g/mol	logS: -3.56068	SlogP: 3.7925	Reactive groups: 0

Topological Properties
Globularity: 0.138155	Sterimol/B1: 3.70402	Sterimol/B2: 4.0724	Sterimol/B3: 4.29447
Sterimol/B4: 5.34016	Sterimol/L: 14.9573

Surface and Volume Properties
Accessible surface: 519.563	Positive charged surface: 413.22	Negative charged surface: 106.343	Volume: 293.625
Hydrophobic surface: 413.256	Hydrophilic surface: 106.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 5

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.