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IBS-ZINC04082061

 MMsINC code: MMs01878758
Type: Neutral
Formula: C24H40O4
SMILES:   OC1C2C3CCC(C(CCC(O)=O)C)C3(CCC2C2(C(C1)CC(O)CC2)C)C
InChI:   InChI=1/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19-,20-,22+,23+,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -6.26385  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886855  Sterimol/B1: 2.63645  Sterimol/B2: 3.17529  Sterimol/B3: 5.09266
  Sterimol/B4: 6.59289  Sterimol/L: 18.9192 
 
 Surface and Volume Properties
  Accessible surface: 618.546  Positive charged surface: 457.402  Negative charged surface: 161.144  Volume: 396.25
  Hydrophobic surface: 400.832  Hydrophilic surface: 217.714
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01878759
IBS-ZINC04082061