MMsINC Database Search


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MMsINC code: MMs02266129

Type: Neutral
Formula: C₁₅H₂₂O

SMILES:

o1c2c(CCC3C(CCCC23C)(C)C)cc1

InChI:

InChI=1/C15H22O/c1-14(2)8-4-9-15(3)12(14)6-5-11-7-10-16-13(11)15/h7,10,12H,4-6,8-9H2,1-3H3/t12-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.528 kcal/mol

Physical Properties
Molecular Weight: 218.34 g/mol	logS: -4.94994	SlogP: 4.30977	Reactive groups: 0

Topological Properties
Globularity: 0.260328	Sterimol/B1: 2.40392	Sterimol/B2: 3.49005	Sterimol/B3: 4.67426
Sterimol/B4: 5.18306	Sterimol/L: 11.5154

Surface and Volume Properties
Accessible surface: 413.97	Positive charged surface: 277.266	Negative charged surface: 136.704	Volume: 233.375
Hydrophobic surface: 360.45	Hydrophilic surface: 53.52

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.