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NCID-ZINC05395571

 MMsINC code: MMs02458854
Type: Neutral
Formula: C16H24ClN3O10
SMILES:   ClCCN(N=O)C(=O)NC1C(OC)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C16H24ClN3O10/c1-8(21)27-7-11-13(28-9(2)22)14(26-4)12(15(30-11)29-10(3)23)18-16(24)20(19-25)6-5-17/h11-15H,5-7H2,1-4H3,(H,18,24)/t11-,12-,13+,14+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.616 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.832 g/mol  logS: -2.3644  SlogP: 0.0846  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.208276  Sterimol/B1: 3.6043  Sterimol/B2: 3.6481  Sterimol/B3: 7.27124
  Sterimol/B4: 9.09918  Sterimol/L: 17.4024 
 
 Surface and Volume Properties
  Accessible surface: 710.975  Positive charged surface: 415.149  Negative charged surface: 295.827  Volume: 379.5
  Hydrophobic surface: 506.257  Hydrophilic surface: 204.718
 
 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.