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ANALYTICONDISCOVERY-ZINC05396151

 MMsINC code: MMs00035654
Type: Neutral
Formula: C26H35NO4
SMILES:   O(CCOC)c1cc(c2c(C(O)C(CC2)C(C(=O)N(Cc2ccccc2)C)C)c1C)C
InChI:   InChI=1/C26H35NO4/c1-17-15-23(31-14-13-30-5)19(3)24-21(17)11-12-22(25(24)28)18(2)26(29)27(4)16-20-9-7-6-8-10-20/h6-10,15,18,22,25,28H,11-14,16H2,1-5H3/t18-,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.569 g/mol  logS: -4.6769  SlogP: 4.58101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0724636  Sterimol/B1: 2.01493  Sterimol/B2: 4.61723  Sterimol/B3: 5.37277
  Sterimol/B4: 8.69481  Sterimol/L: 20.9411 
 
 Surface and Volume Properties
  Accessible surface: 741.286  Positive charged surface: 553.934  Negative charged surface: 187.352  Volume: 436.875
  Hydrophobic surface: 679.321  Hydrophilic surface: 61.965
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.