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IBS-ZINC02122285

 MMsINC code: MMs01790469
Type: Neutral
Formula: C21H30O2
SMILES:   OC1CC2=CCC3C4CC=C(C(=O)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C21H30O2/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/h4,6,15-16,18-19,23H,5,7-12H2,1-3H3/t15-,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)=150.084 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.469 g/mol  logS: -5.08572  SlogP: 4.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.128701  Sterimol/B1: 2.65096  Sterimol/B2: 3.89408  Sterimol/B3: 4.47284
  Sterimol/B4: 4.97739  Sterimol/L: 15.7472 
 
 Surface and Volume Properties
  Accessible surface: 520.796  Positive charged surface: 365.126  Negative charged surface: 155.669  Volume: 324.125
  Hydrophobic surface: 388.616  Hydrophilic surface: 132.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.