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PUBCHEM-ZINC06491097

 MMsINC code: MMs03764747
Type: Neutral
Formula: C7H15NO4
SMILES:   O1CC(O)(C)C(NC)C(O)C1O
InChI:   InChI=1/C7H15NO4/c1-7(11)3-12-6(10)4(9)5(7)8-2/h4-6,8-11H,3H2,1-2H3/t4-,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=59.3141 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 0.75072  SlogP: -1.9651  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.300945  Sterimol/B1: 2.20787  Sterimol/B2: 2.59902  Sterimol/B3: 3.91622
  Sterimol/B4: 6.61555  Sterimol/L: 9.41165 
 
 Surface and Volume Properties
  Accessible surface: 352.56  Positive charged surface: 290.203  Negative charged surface: 62.3572  Volume: 164
  Hydrophobic surface: 189.638  Hydrophilic surface: 162.922
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03764748
PUBCHEM-ZINC06491097