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PUBCHEM-ZINC03786137

 MMsINC code: MMs03076145
Type: Neutral
Formula: C8H15NO4
SMILES:   OC1C(N2C(C1O)C(O)CC2)CO
InChI:   InChI=1/C8H15NO4/c10-3-4-7(12)8(13)6-5(11)1-2-9(4)6/h4-8,10-13H,1-3H2/t4-,5-,6-,7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=71.3518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: 0.82228  SlogP: -2.4821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.272196  Sterimol/B1: 2.96077  Sterimol/B2: 2.9894  Sterimol/B3: 3.86059
  Sterimol/B4: 5.67468  Sterimol/L: 9.94717 
 
 Surface and Volume Properties
  Accessible surface: 372.009  Positive charged surface: 297.316  Negative charged surface: 74.6938  Volume: 172.875
  Hydrophobic surface: 190.509  Hydrophilic surface: 181.5
 
 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


MMs03076146
PUBCHEM-ZINC03786137