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NCID-ZINC06001681

 MMsINC code: MMs02514167
Type: Neutral
Formula: C31H37NO5
SMILES:   O(Cc1ccccc1)C1C(O)C(O)(CC1CCN(Cc1ccccc1)C(OCc1ccccc1)=O)CC
InChI:   InChI=1/C31H37NO5/c1-2-31(35)20-27(28(29(31)33)36-22-25-14-8-4-9-15-25)18-19-32(21-24-12-6-3-7-13-24)30(34)37-23-26-16-10-5-11-17-26/h3-17,27-29,33,35H,2,18-23H2,1H3/t27-,28-,29-,31+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.412 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.639 g/mol  logS: -5.93289  SlogP: 6.122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116969  Sterimol/B1: 3.62788  Sterimol/B2: 3.85501  Sterimol/B3: 5.37569
  Sterimol/B4: 10.0927  Sterimol/L: 18.794 
 
 Surface and Volume Properties
  Accessible surface: 842.296  Positive charged surface: 536.369  Negative charged surface: 305.928  Volume: 514.625
  Hydrophobic surface: 726.568  Hydrophilic surface: 115.728
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.