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NCID-ZINC01570722

 MMsINC code: MMs02230992
Type: Neutral
Formula: C9H15NO5
SMILES:   O(CC)C(=O)NC(CC(CO)C=O)C=O
InChI:   InChI=1/C9H15NO5/c1-2-15-9(14)10-8(6-13)3-7(4-11)5-12/h4,6-8,12H,2-3,5H2,1H3,(H,10,14)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=12.0617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.221 g/mol  logS: 0.01205  SlogP: -0.5025  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100305  Sterimol/B1: 2.73257  Sterimol/B2: 3.1134  Sterimol/B3: 4.38463
  Sterimol/B4: 6.20821  Sterimol/L: 13.1294 
 
 Surface and Volume Properties
  Accessible surface: 448.087  Positive charged surface: 314.901  Negative charged surface: 133.185  Volume: 202.625
  Hydrophobic surface: 228.346  Hydrophilic surface: 219.741
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.