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IBS-ZINC02120339

 MMsINC code: MMs01790047
Type: Neutral
Formula: C21H32O2
SMILES:   OC1CC2CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H32O2/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/h6,14-16,18-19,23H,4-5,7-12H2,1-3H3/t14-,15-,16-,18+,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.485 g/mol  logS: -6.12141  SlogP: 4.5153  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.122788  Sterimol/B1: 2.59211  Sterimol/B2: 3.66514  Sterimol/B3: 4.66479
  Sterimol/B4: 4.74234  Sterimol/L: 16.4306 
 
 Surface and Volume Properties
  Accessible surface: 531.49  Positive charged surface: 382.464  Negative charged surface: 149.026  Volume: 330.375
  Hydrophobic surface: 408.3  Hydrophilic surface: 123.19
 
 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.