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PUBCHEM-ZINC04340390

 MMsINC code: MMs03114979
Type: Neutral
Formula: C25H34O6
SMILES:   O1C2(C(OC1CCC)CC1C3C(C4(C(=CC(=O)C=C4)CC3)C)C(O)CC12C)C(=O)C
O
InChI:   InChI=1/C25H34O6/c1-4-5-21-30-20-11-17-16-7-6-14-10-15(27)8-9-23(14,2)22(16)18(28)12-24(17,3)25(20,31-21)19(29)13-26/h8-10,16-18,20-22,26,28H,4-7,11-13H2,1-3H3/t16-,17-,18-,20+,21-,22+,23-,24-,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=234.989 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.541 g/mol  logS: -4.71672  SlogP: 2.7168  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.12636  Sterimol/B1: 2.62139  Sterimol/B2: 3.74708  Sterimol/B3: 4.68713
  Sterimol/B4: 7.93489  Sterimol/L: 18.9093 
 
 Surface and Volume Properties
  Accessible surface: 643.801  Positive charged surface: 440.904  Negative charged surface: 202.897  Volume: 404.625
  Hydrophobic surface: 433.279  Hydrophilic surface: 210.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 9
 
 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.