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NCID-ZINC04995707

 MMsINC code: MMs02426214
Type: Neutral
Formula: C17H24ClN3O11
SMILES:   ClCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C17H24ClN3O11/c1-8(22)28-7-12-14(29-9(2)23)15(30-10(3)24)13(16(32-12)31-11(4)25)19-17(26)21(20-27)6-5-18/h12-16H,5-7H2,1-4H3,(H,19,26)/t12-,13-,14+,15+,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.3198 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 481.842 g/mol  logS: -2.63729  SlogP: 0.0013  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294653  Sterimol/B1: 3.28284  Sterimol/B2: 4.07582  Sterimol/B3: 8.62398
  Sterimol/B4: 8.75319  Sterimol/L: 17.1112 
 
 Surface and Volume Properties
  Accessible surface: 743.469  Positive charged surface: 395.289  Negative charged surface: 348.18  Volume: 399.375
  Hydrophobic surface: 501.972  Hydrophilic surface: 241.497
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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.