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PUBCHEM-ZINC04544468

 MMsINC code: MMs03131702
Type: Neutral
Formula: C6H13NO4
SMILES:   O1C(C)C(O)C(O)C(O)C1N
InChI:   InChI=1/C6H13NO4/c1-2-3(8)4(9)5(10)6(7)11-2/h2-6,8-10H,7H2,1H3/t2-,3+,4-,5-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=55.2325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.173 g/mol  logS: 0.8263  SlogP: -2.2274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.286497  Sterimol/B1: 2.32082  Sterimol/B2: 2.56774  Sterimol/B3: 3.736
  Sterimol/B4: 5.90225  Sterimol/L: 9.05918 
 
 Surface and Volume Properties
  Accessible surface: 325.165  Positive charged surface: 237.968  Negative charged surface: 87.1969  Volume: 145.5
  Hydrophobic surface: 110.521  Hydrophilic surface: 214.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.