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PUBCHEM-ZINC06692784

 MMsINC code: MMs03840433
Type: Neutral
Formula: C21H30O3
SMILES:   OC1CC2=CCC3C(C2(CC1)C)C(=O)CC1(C3CCC1C(=O)C)C
InChI:   InChI=1/C21H30O3/c1-12(22)16-6-7-17-15-5-4-13-10-14(23)8-9-20(13,2)19(15)18(24)11-21(16,17)3/h4,14-17,19,23H,5-11H2,1-3H3/t14-,15+,16+,17-,19-,20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=135.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.468 g/mol  logS: -3.09089  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114071  Sterimol/B1: 3.55051  Sterimol/B2: 3.74789  Sterimol/B3: 4.09441
  Sterimol/B4: 5.24341  Sterimol/L: 15.5204 
 
 Surface and Volume Properties
  Accessible surface: 525.425  Positive charged surface: 375.768  Negative charged surface: 149.657  Volume: 333.125
  Hydrophobic surface: 404.978  Hydrophilic surface: 120.447
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.