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PUBCHEM-ZINC05819927

 MMsINC code: MMs03399004
Type: Neutral
Formula: C23H38O5
SMILES:   OC1CC(=O)C(C\C=C\CCCC(OC)=O)C1\C=C\C(O)C(CCCC)(C)C
InChI:   InChI=1/C23H38O5/c1-5-6-15-23(2,3)21(26)14-13-18-17(19(24)16-20(18)25)11-9-7-8-10-12-22(27)28-4/h7,9,13-14,17-18,20-21,25-26H,5-6,8,10-12,15-16H2,1-4H3/b9-7+,14-13+/t17-,18-,20-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.552 g/mol  logS: -3.7464  SlogP: 3.9756  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0506427  Sterimol/B1: 3.61017  Sterimol/B2: 3.68578  Sterimol/B3: 3.89672
  Sterimol/B4: 9.5233  Sterimol/L: 21.4951 
 
 Surface and Volume Properties
  Accessible surface: 759.646  Positive charged surface: 562.128  Negative charged surface: 197.518  Volume: 420.125
  Hydrophobic surface: 538.14  Hydrophilic surface: 221.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.