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NCID-ZINC01722370

 MMsINC code: MMs02346870
Type: Neutral
Formula: C8H13NO4
SMILES:   O(C(=O)C(N1CC1)CC(OC)=O)C
InChI:   InChI=1/C8H13NO4/c1-12-7(10)5-6(8(11)13-2)9-3-4-9/h6H,3-5H2,1-2H3/t6-/m1/s1

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Potential Energy
Epot(MMFF94)=54.2054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.195 g/mol  logS: -0.33553  SlogP: -0.5933  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0646467  Sterimol/B1: 2.33804  Sterimol/B2: 2.57343  Sterimol/B3: 3.10675
  Sterimol/B4: 5.94435  Sterimol/L: 12.4574 
 
 Surface and Volume Properties
  Accessible surface: 399.184  Positive charged surface: 305.377  Negative charged surface: 93.8069  Volume: 178.125
  Hydrophobic surface: 333.519  Hydrophilic surface: 65.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.