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NCID-ZINC01689419

 MMsINC code: MMs02321923
Type: Neutral
Formula: C8H16N2O4
SMILES:   OC(=O)C(NCCNC(C(O)=O)C)C
InChI:   InChI=1/C8H16N2O4/c1-5(7(11)12)9-3-4-10-6(2)8(13)14/h5-6,9-10H,3-4H2,1-2H3,(H,11,12)(H,13,14)/t5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.226 g/mol  logS: 0.22948  SlogP: -0.8882  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701651  Sterimol/B1: 2.30352  Sterimol/B2: 2.32709  Sterimol/B3: 4.2592
  Sterimol/B4: 4.49642  Sterimol/L: 14.7588 
 
 Surface and Volume Properties
  Accessible surface: 432.435  Positive charged surface: 292.187  Negative charged surface: 140.247  Volume: 192.75
  Hydrophobic surface: 177.352  Hydrophilic surface: 255.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02321924
NCID-ZINC01689419