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PUBCHEM-ZINC05818724

 MMsINC code: MMs03397884
Type: Neutral
Formula: C9H17NO6
SMILES:   OC(C(NC(=O)CC)C=O)C(O)C(O)CO
InChI:   InChI=1/C9H17NO6/c1-2-7(14)10-5(3-11)8(15)9(16)6(13)4-12/h3,5-6,8-9,12-13,15-16H,2,4H2,1H3,(H,10,14)/t5-,6+,8+,9+/m0/s1

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Potential Energy
Epot(MMFF94)=74.7569 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.236 g/mol  logS: 0.80537  SlogP: -2.8449  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.09408  Sterimol/B1: 2.30316  Sterimol/B2: 2.64108  Sterimol/B3: 3.69226
  Sterimol/B4: 6.68369  Sterimol/L: 13.1384 
 
 Surface and Volume Properties
  Accessible surface: 440.431  Positive charged surface: 306.132  Negative charged surface: 134.299  Volume: 212
  Hydrophobic surface: 201.069  Hydrophilic surface: 239.362
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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: no related molecules available.