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NCID-ZINC05340917

 MMsINC code: MMs02453335
Type: Neutral
Formula: C27H46O3
SMILES:   OC1CC2CCC3C4CCC(C(C(=O)CCC(CO)C)C)C4(CCC3C2(CC1)C)C
InChI:   InChI=1/C27H46O3/c1-17(16-28)5-10-25(30)18(2)22-8-9-23-21-7-6-19-15-20(29)11-13-26(19,3)24(21)12-14-27(22,23)4/h17-24,28-29H,5-16H2,1-4H3/t17-,18+,19+,20+,21-,22+,23+,24-,26+,27-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=175.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.662 g/mol  logS: -7.51172  SlogP: 5.62  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.109807  Sterimol/B1: 2.56753  Sterimol/B2: 2.97882  Sterimol/B3: 5.09556
  Sterimol/B4: 9.27127  Sterimol/L: 16.023 
 
 Surface and Volume Properties
  Accessible surface: 679.568  Positive charged surface: 517.53  Negative charged surface: 162.038  Volume: 444.5
  Hydrophobic surface: 500.909  Hydrophilic surface: 178.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.