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PUBCHEM-ZINC05830444

 MMsINC code: MMs03405252
Type: Neutral
Formula: C6H13NO4
SMILES:   OC1C(CO)C(N)C(O)C1O
InChI:   InChI=1/C6H13NO4/c7-3-2(1-8)4(9)6(11)5(3)10/h2-6,8-11H,1,7H2/t2-,3+,4+,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=65.6089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 1.30309  SlogP: -2.9815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.173008  Sterimol/B1: 2.8806  Sterimol/B2: 3.13286  Sterimol/B3: 4.18789
  Sterimol/B4: 4.70976  Sterimol/L: 9.82773 
 
 Surface and Volume Properties
  Accessible surface: 335.131  Positive charged surface: 266.581  Negative charged surface: 68.5499  Volume: 146.125
  Hydrophobic surface: 111.28  Hydrophilic surface: 223.851
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.