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PUBCHEM-ZINC06068332

 MMsINC code: MMs03521241
Type: Neutral
Formula: C7H15NO5
SMILES:   OC(C(NC)C=O)C(O)C(O)CO
InChI:   InChI=1/C7H15NO5/c1-8-4(2-9)6(12)7(13)5(11)3-10/h2,4-8,10-13H,3H2,1H3/t4-,5+,6+,7+/m0/s1

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Potential Energy
Epot(MMFF94)=77.8281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.199 g/mol  logS: 1.42013  SlogP: -3.1517  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.125092  Sterimol/B1: 2.41288  Sterimol/B2: 2.50086  Sterimol/B3: 3.71953
  Sterimol/B4: 5.57178  Sterimol/L: 11.8116 
 
 Surface and Volume Properties
  Accessible surface: 381.936  Positive charged surface: 294.302  Negative charged surface: 87.6343  Volume: 177.375
  Hydrophobic surface: 177.491  Hydrophilic surface: 204.445
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: 1
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Ions/Tautomers related molecules


MMs03521242
PUBCHEM-ZINC06068332