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PUBCHEM-ZINC03649967

 MMsINC code: MMs03033677
Type: Neutral
Formula: C8H15NO5
SMILES:   OC(C(NC(=O)C)C=O)C(O)C(O)C
InChI:   InChI=1/C8H15NO5/c1-4(11)7(13)8(14)6(3-10)9-5(2)12/h3-4,6-8,11,13-14H,1-2H3,(H,9,12)/t4-,6+,7+,8-/m1/s1

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Potential Energy
Epot(MMFF94)=56.9697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.21 g/mol  logS: 0.47739  SlogP: -2.2074  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.146584  Sterimol/B1: 2.42419  Sterimol/B2: 3.34482  Sterimol/B3: 3.47701
  Sterimol/B4: 6.23549  Sterimol/L: 11.6518 
 
 Surface and Volume Properties
  Accessible surface: 401.198  Positive charged surface: 252.485  Negative charged surface: 148.713  Volume: 188.375
  Hydrophobic surface: 195.979  Hydrophilic surface: 205.219
 
 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: no related molecules available.