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NANOSIN-ZINC02024516

 MMsINC code: MMs02201434
Type: Neutral
Formula: C35H58O2
SMILES:   O(C(=O)CC1CCCCC1)C1CC2=CCC3C4CCC(C(CCCC(C)C)C)C4(CCC3C2(CC1)
C)C
InChI:   InChI=1/C35H58O2/c1-24(2)10-9-11-25(3)30-16-17-31-29-15-14-27-23-28(37-33(36)22-26-12-7-6-8-13-26)18-20-34(27,4)32(29)19-21-35(30,31)5/h14,24-26,28-32H,6-13,15-23H2,1-5H3/t25-,28-,29+,30+,31-,32-,34+,35-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=168.377 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.847 g/mol  logS: -13.6308  SlogP: 9.91  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.225663  Sterimol/B1: 2.53987  Sterimol/B2: 4.94952  Sterimol/B3: 5.60555
  Sterimol/B4: 12.5313  Sterimol/L: 17.1246 
 
 Surface and Volume Properties
  Accessible surface: 835.205  Positive charged surface: 645.147  Negative charged surface: 190.058  Volume: 559.375
  Hydrophobic surface: 723.167  Hydrophilic surface: 112.038
 
 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.