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PUBCHEM-ZINC05924021

 MMsINC code: MMs03445410
Type: Neutral
Formula: C26H44O4
SMILES:   OC1(C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C)CC
InChI:   InChI=1/C26H44O4/c1-5-26(30)15-17-14-18(27)10-12-24(17,3)21-11-13-25(4)19(7-8-20(25)23(21)26)16(2)6-9-22(28)29/h16-21,23,27,30H,5-15H2,1-4H3,(H,28,29)/t16-,17+,18-,19+,20+,21+,23+,24+,25-,26+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.634 g/mol  logS: -6.79283  SlogP: 5.2581  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.234723  Sterimol/B1: 2.40504  Sterimol/B2: 2.79184  Sterimol/B3: 7.17287
  Sterimol/B4: 8.16454  Sterimol/L: 16.5938 
 
 Surface and Volume Properties
  Accessible surface: 633.473  Positive charged surface: 452.87  Negative charged surface: 180.603  Volume: 430.875
  Hydrophobic surface: 399.944  Hydrophilic surface: 233.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 10
 
 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


MMs03445411
PUBCHEM-ZINC05924021