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NCID-ZINC05438018

 MMsINC code: MMs02462336
Type: Neutral
Formula: C12H23ClN2O6
SMILES:   ClCCNC(=O)NC(C(OC)C(OC)C(O)COC)C=O
InChI:   InChI=1/C12H23ClN2O6/c1-19-7-9(17)11(21-3)10(20-2)8(6-16)15-12(18)14-5-4-13/h6,8-11,17H,4-5,7H2,1-3H3,(H2,14,15,18)/t8-,9+,10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.777 g/mol  logS: -0.62754  SlogP: -0.8708  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0937462  Sterimol/B1: 2.23889  Sterimol/B2: 2.53762  Sterimol/B3: 5.00726
  Sterimol/B4: 8.60537  Sterimol/L: 16.6009 
 
 Surface and Volume Properties
  Accessible surface: 578.352  Positive charged surface: 428.178  Negative charged surface: 150.174  Volume: 297.125
  Hydrophobic surface: 363.97  Hydrophilic surface: 214.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.