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NIH-ZINC03958817

 MMsINC code: MMs02526300
Type: Neutral
Formula: C23H21N3O6
SMILES:   O1C(CO)C(OC(=O)c2ccccc2)CC1N1C=CC(=NC1=O)NC(=O)c1ccccc1
InChI:   InChI=1/C23H21N3O6/c27-14-18-17(32-22(29)16-9-5-2-6-10-16)13-20(31-18)26-12-11-19(25-23(26)30)24-21(28)15-7-3-1-4-8-15/h1-12,17-18,20,27H,13-14H2,(H,24,25,28,30)/t17-,18-,20+/m0/s1

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Potential Energy
Epot(MMFF94)=108.394 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.436 g/mol  logS: -4.90455  SlogP: 2.0971  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352879  Sterimol/B1: 2.46244  Sterimol/B2: 3.8558  Sterimol/B3: 5.25124
  Sterimol/B4: 6.65942  Sterimol/L: 22.92 
 
 Surface and Volume Properties
  Accessible surface: 709.093  Positive charged surface: 403.903  Negative charged surface: 305.19  Volume: 393.875
  Hydrophobic surface: 518.821  Hydrophilic surface: 190.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.