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NCID-ZINC05810564

 MMsINC code: MMs02500147
Type: Neutral
Formula: C15H24ClN3O8
SMILES:   ClCCN(N=O)C(=O)NC1C(OC(=O)C)C2OC(OCC2OC1OC)(C)C
InChI:   InChI=1/C15H24ClN3O8/c1-8(20)25-12-10(17-14(21)19(18-22)6-5-16)13(23-4)26-9-7-24-15(2,3)27-11(9)12/h9-13H,5-7H2,1-4H3,(H,17,21)/t9-,10-,11-,12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.3618 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.823 g/mol  logS: -2.67784  SlogP: 0.7413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0996553  Sterimol/B1: 2.02727  Sterimol/B2: 3.66388  Sterimol/B3: 4.10256
  Sterimol/B4: 9.55265  Sterimol/L: 17.4401 
 
 Surface and Volume Properties
  Accessible surface: 640.675  Positive charged surface: 399.916  Negative charged surface: 240.759  Volume: 347.5
  Hydrophobic surface: 455.396  Hydrophilic surface: 185.279
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.