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PUBCHEM-ZINC05276291

 MMsINC code: MMs03230361
Type: Neutral
Formula: C17H26O2
SMILES:   O=C1CCC2C3CCC(C(=O)C)C3(CCC2C1C)C
InChI:   InChI=1/C17H26O2/c1-10-12-8-9-17(3)14(11(2)18)5-6-15(17)13(12)4-7-16(10)19/h10,12-15H,4-9H2,1-3H3/t10-,12-,13+,14+,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.5368 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.393 g/mol  logS: -3.82585  SlogP: 3.6331  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202223  Sterimol/B1: 2.42688  Sterimol/B2: 2.47663  Sterimol/B3: 5.24075
  Sterimol/B4: 5.56035  Sterimol/L: 12.9569 
 
 Surface and Volume Properties
  Accessible surface: 469.183  Positive charged surface: 321.541  Negative charged surface: 147.642  Volume: 276
  Hydrophobic surface: 379.073  Hydrophilic surface: 90.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.