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NCID-ZINC04995565

 MMsINC code: MMs02426168
Type: Neutral
Formula: C17H25ClN2O10
SMILES:   ClCCNC(=O)NC1C(OC(=O)C)C(OC(=O)C)C(OC1OC(=O)C)COC(=O)C
InChI:   InChI=1/C17H25ClN2O10/c1-8(21)26-7-12-14(27-9(2)22)15(28-10(3)23)13(16(30-12)29-11(4)24)20-17(25)19-6-5-18/h12-16H,5-7H2,1-4H3,(H2,19,20,25)/t12-,13+,14-,15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.3928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.844 g/mol  logS: -2.20394  SlogP: -0.3925  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.235699  Sterimol/B1: 2.13277  Sterimol/B2: 3.82681  Sterimol/B3: 5.32532
  Sterimol/B4: 11.8702  Sterimol/L: 15.9248 
 
 Surface and Volume Properties
  Accessible surface: 734.327  Positive charged surface: 444.882  Negative charged surface: 289.444  Volume: 389.375
  Hydrophobic surface: 477.994  Hydrophilic surface: 256.333
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.