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NANOSIN-ZINC04256830

 MMsINC code: MMs02204983
Type: Neutral
Formula: C36H60O2
SMILES:   O(C(=O)CCC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1
)C)C
InChI:   InChI=1/C36H60O2/c1-25(2)10-9-11-26(3)31-17-18-32-30-16-15-28-24-29(38-34(37)19-14-27-12-7-6-8-13-27)20-22-35(28,4)33(30)21-23-36(31,32)5/h15,25-27,29-33H,6-14,16-24H2,1-5H3/t26-,29+,30-,31+,32+,33-,35+,36-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=198.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 524.874 g/mol  logS: -14.1461  SlogP: 10.3001  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0397832  Sterimol/B1: 2.85918  Sterimol/B2: 4.27485  Sterimol/B3: 4.7248
  Sterimol/B4: 8.22024  Sterimol/L: 26.6294 
 
 Surface and Volume Properties
  Accessible surface: 892.162  Positive charged surface: 682.086  Negative charged surface: 210.076  Volume: 580.75
  Hydrophobic surface: 768.223  Hydrophilic surface: 123.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.