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PUBCHEM-ZINC05453234

 MMsINC code: MMs03273533
Type: Neutral
Formula: C28H48O3
SMILES:   OC1CC(C(CCCC(C)C)C)C2(CCC3C(=CCC4CC(O)CCC34C)C12CO)C
InChI:   InChI=1/C28H48O3/c1-18(2)7-6-8-19(3)24-16-25(31)28(17-29)23-10-9-20-15-21(30)11-13-26(20,4)22(23)12-14-27(24,28)5/h10,18-22,24-25,29-31H,6-9,11-17H2,1-5H3/t19-,20+,21+,22+,24-,25+,26+,27-,28-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.685 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 432.689 g/mol  logS: -7.72396  SlogP: 5.722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0768815  Sterimol/B1: 2.30493  Sterimol/B2: 2.77582  Sterimol/B3: 5.65007
  Sterimol/B4: 6.84072  Sterimol/L: 21.2672 
 
 Surface and Volume Properties
  Accessible surface: 701.81  Positive charged surface: 540.346  Negative charged surface: 161.464  Volume: 457.625
  Hydrophobic surface: 489.896  Hydrophilic surface: 211.914
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.