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PUBCHEM-ZINC05850992

 MMsINC code: MMs03416736
Type: Neutral
Formula: C7H15NO4
SMILES:   OC1C(O)C(CC(N)C1O)CO
InChI:   InChI=1/C7H15NO4/c8-4-1-3(2-9)5(10)7(12)6(4)11/h3-7,9-12H,1-2,8H2/t3-,4+,5-,6+,7+/m1/s1

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Potential Energy
Epot(MMFF94)=50.4072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.2 g/mol  logS: 1.10132  SlogP: -2.5914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192702  Sterimol/B1: 2.58112  Sterimol/B2: 2.69458  Sterimol/B3: 3.7842
  Sterimol/B4: 5.66589  Sterimol/L: 10.6238 
 
 Surface and Volume Properties
  Accessible surface: 346.718  Positive charged surface: 267.053  Negative charged surface: 79.6643  Volume: 162.5
  Hydrophobic surface: 137.297  Hydrophilic surface: 209.421
 
 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


MMs03416737
PUBCHEM-ZINC05850992