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PUBCHEM-ZINC05764398

 MMsINC code: MMs03377900
Type: Neutral
Formula: C19H30O2
SMILES:   OC1(CCC2C3C(C4C(CC(=O)CC4)CC3)CCC12C)C
InChI:   InChI=1/C19H30O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h12,14-17,21H,3-11H2,1-2H3/t12-,14-,15-,16-,17-,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.447 g/mol  logS: -4.3586  SlogP: 3.9591  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132369  Sterimol/B1: 2.09942  Sterimol/B2: 3.99342  Sterimol/B3: 4.47934
  Sterimol/B4: 5.4323  Sterimol/L: 14.0093 
 
 Surface and Volume Properties
  Accessible surface: 490.582  Positive charged surface: 361.998  Negative charged surface: 128.584  Volume: 300.5
  Hydrophobic surface: 382.378  Hydrophilic surface: 108.204
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.