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PUBCHEM-ZINC05997354

 MMsINC code: MMs03481354
Type: Neutral
Formula: C6H12N2O4
SMILES:   O(C(=O)C(NC(=O)CN)CO)C
InChI:   InChI=1/C6H12N2O4/c1-12-6(11)4(3-9)8-5(10)2-7/h4,9H,2-3,7H2,1H3,(H,8,10)/t4-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.172 g/mol  logS: 0.3399  SlogP: -2.4048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0876813  Sterimol/B1: 2.54503  Sterimol/B2: 2.99508  Sterimol/B3: 3.0446
  Sterimol/B4: 5.22999  Sterimol/L: 12.8891 
 
 Surface and Volume Properties
  Accessible surface: 383.508  Positive charged surface: 307.164  Negative charged surface: 76.3439  Volume: 160.75
  Hydrophobic surface: 194.896  Hydrophilic surface: 188.612
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03481355
PUBCHEM-ZINC05997354