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ENAMINE-ZINC04985139

 MMsINC code: MMs01572245
Type: Neutral
Formula: C26H30O5
SMILES:   O(C(=O)COC(=O)c1ccccc1C(=O)c1ccccc1)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C26H30O5/c1-17(2)20-14-13-18(3)15-23(20)31-24(27)16-30-26(29)22-12-8-7-11-21(22)25(28)19-9-5-4-6-10-19/h4-12,17-18,20,23H,13-16H2,1-3H3/t18-,20-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.19 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -7.46616  SlogP: 5.0784  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.114009  Sterimol/B1: 3.07275  Sterimol/B2: 4.38625  Sterimol/B3: 6.74816
  Sterimol/B4: 7.88841  Sterimol/L: 16.8817 
 
 Surface and Volume Properties
  Accessible surface: 727.458  Positive charged surface: 458.461  Negative charged surface: 268.998  Volume: 422.125
  Hydrophobic surface: 599.786  Hydrophilic surface: 127.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.