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NCID-ZINC05957286

 MMsINC code: MMs02513757
Type: Neutral
Formula: C23H33N3O9
SMILES:   O(C(C)(C)C)C(=O)CC(NC(OC(C)(C)C)=O)C(=O)NC(Cc1ccc([N+](=O)[O
-])cc1)C(OC)=O
InChI:   InChI=1/C23H33N3O9/c1-22(2,3)34-18(27)13-16(25-21(30)35-23(4,5)6)19(28)24-17(20(29)33-7)12-14-8-10-15(11-9-14)26(31)32/h8-11,16-17H,12-13H2,1-7H3,(H,24,28)(H,25,30)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.529 g/mol  logS: -5.29362  SlogP: 2.42017  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.264774  Sterimol/B1: 3.82668  Sterimol/B2: 5.64181  Sterimol/B3: 7.38742
  Sterimol/B4: 8.67703  Sterimol/L: 15.7719 
 
 Surface and Volume Properties
  Accessible surface: 803.649  Positive charged surface: 505.986  Negative charged surface: 297.663  Volume: 459.5
  Hydrophobic surface: 521.569  Hydrophilic surface: 282.08
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.