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PUBCHEM-ZINC03650077

 MMsINC code: MMs03033709
Type: Neutral
Formula: C22H26O2
SMILES:   OC1(CCC2C3C(=C4C(=CC(=O)CC4)CC3)C=CC12C)CC#CC
InChI:   InChI=1/C22H26O2/c1-3-4-11-22(24)13-10-20-19-7-5-15-14-16(23)6-8-17(15)18(19)9-12-21(20,22)2/h9,12,14,19-20,24H,5-8,10-11,13H2,1-2H3/t19-,20+,21+,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.442 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.448 g/mol  logS: -3.97439  SlogP: 4.11291  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0667417  Sterimol/B1: 2.77383  Sterimol/B2: 3.7696  Sterimol/B3: 4.28231
  Sterimol/B4: 4.80008  Sterimol/L: 18.3489 
 
 Surface and Volume Properties
  Accessible surface: 566.897  Positive charged surface: 371.151  Negative charged surface: 195.746  Volume: 331.375
  Hydrophobic surface: 441.397  Hydrophilic surface: 125.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.