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NCID-ZINC06019759

 MMsINC code: MMs02518134
Type: Neutral
Formula: C28H27NO4
SMILES:   O1C(C(N(C2CC(C=O)C2COCc2ccccc2)C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C28H27NO4/c30-17-23-16-25(24(23)19-32-18-20-10-4-1-5-11-20)29-26(21-12-6-2-7-13-21)27(33-28(29)31)22-14-8-3-9-15-22/h1-15,17,23-27H,16,18-19H2/t23-,24-,25-,26-,27+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 441.527 g/mol  logS: -5.54509  SlogP: 5.799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.151182  Sterimol/B1: 3.06169  Sterimol/B2: 3.36112  Sterimol/B3: 6.18315
  Sterimol/B4: 8.45839  Sterimol/L: 16.9059 
 
 Surface and Volume Properties
  Accessible surface: 689.428  Positive charged surface: 371.39  Negative charged surface: 251.15  Volume: 433
  Hydrophobic surface: 582.775  Hydrophilic surface: 106.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.