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NCID-ZINC05411723

 MMsINC code: MMs02460344
Type: Neutral
Formula: C26H30O5
SMILES:   O(C(=O)C1C(C(CC1=O)c1ccc(OC)cc1)c1ccc(OC)cc1)C1CCCCC1
InChI:   InChI=1/C26H30O5/c1-29-19-12-8-17(9-13-19)22-16-23(27)25(26(28)31-21-6-4-3-5-7-21)24(22)18-10-14-20(30-2)15-11-18/h8-15,21-22,24-25H,3-7,16H2,1-2H3/t22-,24+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.532 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.521 g/mol  logS: -5.09706  SlogP: 5.0361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078259  Sterimol/B1: 3.27214  Sterimol/B2: 3.89914  Sterimol/B3: 4.39705
  Sterimol/B4: 7.87075  Sterimol/L: 19.7398 
 
 Surface and Volume Properties
  Accessible surface: 696.85  Positive charged surface: 515.945  Negative charged surface: 180.906  Volume: 415.5
  Hydrophobic surface: 613.208  Hydrophilic surface: 83.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.