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PUBCHEM-ZINC06385681

 MMsINC code: MMs03699917
Type: Neutral
Formula: C8H15NO4
SMILES:   O(C(=O)C(N)CC(OCC)=O)CC
InChI:   InChI=1/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=26.3416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.211 g/mol  logS: -0.63458  SlogP: -0.17  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0470662  Sterimol/B1: 2.56757  Sterimol/B2: 2.67314  Sterimol/B3: 3.26681
  Sterimol/B4: 5.71215  Sterimol/L: 14.7614 
 
 Surface and Volume Properties
  Accessible surface: 432.524  Positive charged surface: 315.158  Negative charged surface: 117.366  Volume: 184.375
  Hydrophobic surface: 266.56  Hydrophilic surface: 165.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.