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PUBCHEM-ZINC04175434

 MMsINC code: MMs03096244
Type: Neutral
Formula: C24H40O4
SMILES:   OC1C2CC(O)CCC2(C2C(C3CCC(C(CCC(O)=O)C)C3(CC2)C)C1)C
InChI:   InChI=1/C24H40O4/c1-14(4-7-22(27)28)17-5-6-18-16-13-21(26)20-12-15(25)8-10-24(20,3)19(16)9-11-23(17,18)2/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17-,18+,19-,20+,21+,23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=161.658 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.58 g/mol  logS: -6.5773  SlogP: 4.4779  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.07714  Sterimol/B1: 2.49597  Sterimol/B2: 3.27412  Sterimol/B3: 3.87057
  Sterimol/B4: 6.41038  Sterimol/L: 18.9695 
 
 Surface and Volume Properties
  Accessible surface: 615.508  Positive charged surface: 464.99  Negative charged surface: 150.518  Volume: 396.125
  Hydrophobic surface: 406.259  Hydrophilic surface: 209.249
 
 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


MMs03096245
PUBCHEM-ZINC04175434