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IBS-ZINC04081538

 MMsINC code: MMs01878702
Type: Neutral
Formula: C21H36O2
SMILES:   OC1CC2CCC3C4CCC(C(O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H36O2/c1-13(22)17-6-7-18-16-5-4-14-12-15(23)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19,22-23H,4-12H2,1-3H3/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.131 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.517 g/mol  logS: -6.30976  SlogP: 4.387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977558  Sterimol/B1: 3.23288  Sterimol/B2: 3.41755  Sterimol/B3: 3.73773
  Sterimol/B4: 5.29886  Sterimol/L: 16.3303 
 
 Surface and Volume Properties
  Accessible surface: 534.679  Positive charged surface: 419.409  Negative charged surface: 115.27  Volume: 337.625
  Hydrophobic surface: 410.063  Hydrophilic surface: 124.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.