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ENAMINE-ZINC04483024

 MMsINC code: MMs01540689
Type: Neutral
Formula: C26H32O2
SMILES:   OC1CC2=CCC3C4C\C(=C\c5ccccc5)\C(=O)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C26H32O2/c1-25-12-10-20(27)16-19(25)8-9-21-22(25)11-13-26(2)23(21)15-18(24(26)28)14-17-6-4-3-5-7-17/h3-8,14,20-23,27H,9-13,15-16H2,1-2H3/b18-14+/t20-,21+,22-,23+,25+,26+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.171 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.54 g/mol  logS: -5.59246  SlogP: 5.5727  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.086866  Sterimol/B1: 2.58715  Sterimol/B2: 4.41803  Sterimol/B3: 5.09786
  Sterimol/B4: 5.95445  Sterimol/L: 17.0229 
 
 Surface and Volume Properties
  Accessible surface: 611.003  Positive charged surface: 396.198  Negative charged surface: 214.806  Volume: 386.75
  Hydrophobic surface: 486.273  Hydrophilic surface: 124.73
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.