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PUBCHEM-ZINC04532107

 MMsINC code: MMs03130130
Type: Neutral
Formula: C25H36O5
SMILES:   O(C(=O)C)C1CCC2(C(=CC(=O)C3C4CCC(OC(=O)C)C4(CCC23)C)C1(C)C)C
InChI:   InChI=1/C25H36O5/c1-14(26)29-20-10-12-24(5)17-9-11-25(6)16(7-8-21(25)30-15(2)27)22(17)18(28)13-19(24)23(20,3)4/h13,16-17,20-22H,7-12H2,1-6H3/t16-,17+,20-,21-,22+,24+,25-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.21 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.558 g/mol  logS: -4.44564  SlogP: 4.6277  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0876434  Sterimol/B1: 3.29296  Sterimol/B2: 3.42426  Sterimol/B3: 4.55067
  Sterimol/B4: 6.70666  Sterimol/L: 18.2718 
 
 Surface and Volume Properties
  Accessible surface: 641.8  Positive charged surface: 429.621  Negative charged surface: 212.179  Volume: 413.125
  Hydrophobic surface: 497.184  Hydrophilic surface: 144.616
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.