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AURORAFEINCHEMIE-ZINC04027676

 MMsINC code: MMs00462339
Type: Neutral
Formula: C21H28O2
SMILES:   OC1(CCC2C3C(CCC12C)C1(C(=CC(O)C=C1)CC3)C)C#C
InChI:   InChI=1/C21H28O2/c1-4-21(23)12-9-18-16-6-5-14-13-15(22)7-10-19(14,2)17(16)8-11-20(18,21)3/h1,7,10,13,15-18,22-23H,5-6,8-9,11-12H2,2-3H3/t15-,16-,17-,18+,19+,20+,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.101 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.453 g/mol  logS: -5.27096  SlogP: 3.45041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.346221  Sterimol/B1: 3.01916  Sterimol/B2: 3.95028  Sterimol/B3: 5.32487
  Sterimol/B4: 6.60292  Sterimol/L: 12.2014 
 
 Surface and Volume Properties
  Accessible surface: 496.605  Positive charged surface: 335.054  Negative charged surface: 161.551  Volume: 319.25
  Hydrophobic surface: 358.124  Hydrophilic surface: 138.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.