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PUBCHEM-ZINC05178931

 MMsINC code: MMs03221113
Type: Neutral
Formula: C6H12N2O5
SMILES:   OC(NCC(O)=O)CNCC(O)=O
InChI:   InChI=1/C6H12N2O5/c9-4(8-3-6(12)13)1-7-2-5(10)11/h4,7-9H,1-3H2,(H,10,11)(H,12,13)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=37.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.171 g/mol  logS: 1.20571  SlogP: -2.3468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0833964  Sterimol/B1: 2.44638  Sterimol/B2: 2.50841  Sterimol/B3: 3.8976
  Sterimol/B4: 5.07438  Sterimol/L: 13.2275 
 
 Surface and Volume Properties
  Accessible surface: 396.175  Positive charged surface: 268.185  Negative charged surface: 127.991  Volume: 164.5
  Hydrophobic surface: 129.509  Hydrophilic surface: 266.666
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03221114
PUBCHEM-ZINC05178931