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NCID-ZINC04758312

 MMsINC code: MMs02400624
Type: Neutral
Formula: C28H33NO5
SMILES:   O1C(COCc2ccccc2)C(N)C(OCc2ccccc2)C(OCc2ccccc2)C1OC
InChI:   InChI=1/C28H33NO5/c1-30-28-27(33-19-23-15-9-4-10-16-23)26(32-18-22-13-7-3-8-14-22)25(29)24(34-28)20-31-17-21-11-5-2-6-12-21/h2-16,24-28H,17-20,29H2,1H3/t24-,25+,26+,27-,28-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.574 g/mol  logS: -5.32837  SlogP: 4.8718  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485665  Sterimol/B1: 3.10466  Sterimol/B2: 3.82807  Sterimol/B3: 4.48063
  Sterimol/B4: 10.125  Sterimol/L: 19.6968 
 
 Surface and Volume Properties
  Accessible surface: 801.441  Positive charged surface: 522.544  Negative charged surface: 278.897  Volume: 468.625
  Hydrophobic surface: 730.007  Hydrophilic surface: 71.434
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.