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PUBCHEM-ZINC06379222

 MMsINC code: MMs03692481
Type: Neutral
Formula: C26H26O4
SMILES:   O=C1CCCc2c1ccc1CC3(Cc4cc(ccc4C3)C(=O)CCC(OC)=O)Cc12
InChI:   InChI=1/C26H26O4/c1-30-25(29)10-9-23(27)16-5-6-17-12-26(14-19(17)11-16)13-18-7-8-21-20(22(18)15-26)3-2-4-24(21)28/h5-8,11H,2-4,9-10,12-15H2,1H3/t26-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.49 g/mol  logS: -6.498  SlogP: 4.22515  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0422447  Sterimol/B1: 3.83544  Sterimol/B2: 3.86299  Sterimol/B3: 4.10831
  Sterimol/B4: 6.12324  Sterimol/L: 22.1177 
 
 Surface and Volume Properties
  Accessible surface: 697.695  Positive charged surface: 472.044  Negative charged surface: 225.651  Volume: 394
  Hydrophobic surface: 580.527  Hydrophilic surface: 117.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.