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NCID-ZINC05808700

 MMsINC code: MMs02498729
Type: Neutral
Formula: C24H22N2O6
SMILES:   O1C(CO)C(O)C(O)C(O)C1N1C(=CC(=C(C#N)C1=O)c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H22N2O6/c25-12-17-16(14-7-3-1-4-8-14)11-18(15-9-5-2-6-10-15)26(23(17)31)24-22(30)21(29)20(28)19(13-27)32-24/h1-11,19-22,24,27-30H,13H2/t19-,20+,21+,22+,24+/m0/s1

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Potential Energy
Epot(MMFF94)=209.7 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.448 g/mol  logS: -4.17755  SlogP: 0.646984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181627  Sterimol/B1: 3.82023  Sterimol/B2: 4.87707  Sterimol/B3: 6.02239
  Sterimol/B4: 6.16059  Sterimol/L: 14.9074 
 
 Surface and Volume Properties
  Accessible surface: 628.428  Positive charged surface: 401.016  Negative charged surface: 227.412  Volume: 391.125
  Hydrophobic surface: 419.626  Hydrophilic surface: 208.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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: 1
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Ions/Tautomers related molecules: no related molecules available.