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NCID-ZINC04783621

 MMsINC code: MMs02406040
Type: Neutral
Formula: C12H23N3O6
SMILES:   O(CCO)C(=O)N1CCN(CC1)CCNC(OCCO)=O
InChI:   InChI=1/C12H23N3O6/c16-7-9-20-11(18)13-1-2-14-3-5-15(6-4-14)12(19)21-10-8-17/h16-17H,1-10H2,(H,13,18)

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Potential Energy
Epot(MMFF94)=32.9909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.331 g/mol  logS: 0.37502  SlogP: -1.5486  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328955  Sterimol/B1: 2.46084  Sterimol/B2: 2.84695  Sterimol/B3: 3.94425
  Sterimol/B4: 7.49792  Sterimol/L: 19.3336 
 
 Surface and Volume Properties
  Accessible surface: 595.798  Positive charged surface: 501.388  Negative charged surface: 94.4096  Volume: 284.125
  Hydrophobic surface: 386.232  Hydrophilic surface: 209.566
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02406041
NCID-ZINC04783621