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NCID-ZINC05662907

 MMsINC code: MMs02483880
Type: Neutral
Formula: C19H28ClN3O12
SMILES:   ClCCOCCN(N=O)C(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O
)C
InChI:   InChI=1/C19H28ClN3O12/c1-10(24)31-9-14-16(32-11(2)25)17(33-12(3)26)15(18(35-14)34-13(4)27)21-19(28)23(22-29)6-8-30-7-5-20/h14-18H,5-9H2,1-4H3,(H,21,28)/t14-,15+,16+,17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.502 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 525.895 g/mol  logS: -2.77993  SlogP: 0.0179  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.243116  Sterimol/B1: 3.91488  Sterimol/B2: 4.25064  Sterimol/B3: 6.22197
  Sterimol/B4: 10.282  Sterimol/L: 17.5434 
 
 Surface and Volume Properties
  Accessible surface: 806.428  Positive charged surface: 499.263  Negative charged surface: 307.165  Volume: 442.625
  Hydrophobic surface: 579.552  Hydrophilic surface: 226.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.