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ENAMINE-ZINC05753679

 MMsINC code: MMs01637599
Type: Neutral
Formula: C22H32O5
SMILES:   O(C(=O)COC(=O)COc1cc(cc(c1)C)C)C1CC(CCC1C(C)C)C
InChI:   InChI=1/C22H32O5/c1-14(2)19-7-6-15(3)11-20(19)27-22(24)13-26-21(23)12-25-18-9-16(4)8-17(5)10-18/h8-10,14-15,19-20H,6-7,11-13H2,1-5H3/t15-,19-,20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.651 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.493 g/mol  logS: -6.41801  SlogP: 4.22944  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0636192  Sterimol/B1: 2.21108  Sterimol/B2: 3.70037  Sterimol/B3: 6.54884
  Sterimol/B4: 6.63725  Sterimol/L: 19.7636 
 
 Surface and Volume Properties
  Accessible surface: 695.654  Positive charged surface: 470.539  Negative charged surface: 225.114  Volume: 383.625
  Hydrophobic surface: 569.423  Hydrophilic surface: 126.231
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.