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PUBCHEM-ZINC03643638

 MMsINC code: MMs03032274
Type: Neutral
Formula: C6H13NO5
SMILES:   OC(C(N)C(O)C=O)C(O)CO
InChI:   InChI=1/C6H13NO5/c7-5(3(10)1-8)6(12)4(11)2-9/h1,3-6,9-12H,2,7H2/t3-,4+,5+,6+/m0/s1

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Potential Energy
Epot(MMFF94)=71.8623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.172 g/mol  logS: 1.49571  SlogP: -3.4124  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146983  Sterimol/B1: 2.86852  Sterimol/B2: 3.02677  Sterimol/B3: 3.73286
  Sterimol/B4: 3.80713  Sterimol/L: 12.0844 
 
 Surface and Volume Properties
  Accessible surface: 349.166  Positive charged surface: 242.449  Negative charged surface: 106.717  Volume: 156.75
  Hydrophobic surface: 106.63  Hydrophilic surface: 242.536
 
 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: no related molecules available.