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NCID-ZINC05437484

 MMsINC code: MMs02462060
Type: Neutral
Formula: C12H22ClN3O7
SMILES:   ClCCN(N=O)C(=O)NC(C(OC)C(OC)C(O)COC)C=O
InChI:   InChI=1/C12H22ClN3O7/c1-21-7-9(18)11(23-3)10(22-2)8(6-17)14-12(19)16(15-20)5-4-13/h6,8-11,18H,4-5,7H2,1-3H3,(H,14,19)/t8-,9+,10-,11+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.5276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.775 g/mol  logS: -1.06089  SlogP: -0.477  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0542866  Sterimol/B1: 2.53251  Sterimol/B2: 4.71232  Sterimol/B3: 4.81705
  Sterimol/B4: 5.29848  Sterimol/L: 18.676 
 
 Surface and Volume Properties
  Accessible surface: 587.191  Positive charged surface: 390.763  Negative charged surface: 196.428  Volume: 309.75
  Hydrophobic surface: 395.841  Hydrophilic surface: 191.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.