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PUBCHEM-ZINC05231332

 MMsINC code: MMs03226264
Type: Neutral
Formula: C21H32O
SMILES:   O=C1CCC2(C(=CCC3C2CCC2(C3CCC2)C)C1(C)C)C
InChI:   InChI=1/C21H32O/c1-19(2)17-8-7-14-15-6-5-11-20(15,3)12-9-16(14)21(17,4)13-10-18(19)22/h8,14-16H,5-7,9-13H2,1-4H3/t14-,15+,16-,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.486 g/mol  logS: -6.83277  SlogP: 5.5445  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166358  Sterimol/B1: 2.44806  Sterimol/B2: 3.066  Sterimol/B3: 4.60259
  Sterimol/B4: 6.05233  Sterimol/L: 13.1863 
 
 Surface and Volume Properties
  Accessible surface: 499.715  Positive charged surface: 355.259  Negative charged surface: 144.455  Volume: 324.375
  Hydrophobic surface: 402.973  Hydrophilic surface: 96.742
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.