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PUBCHEM-ZINC05134581

 MMsINC code: MMs03209562
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1(N)CCC1C(O)=O
InChI:   InChI=1/C6H9NO4/c7-6(5(10)11)2-1-3(6)4(8)9/h3H,1-2,7H2,(H,8,9)(H,10,11)/t3-,6+/m0/s1

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Potential Energy
Epot(MMFF94)=34.1739 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.41756  SlogP: -0.7369  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.501643  Sterimol/B1: 2.42193  Sterimol/B2: 2.56658  Sterimol/B3: 4.48642
  Sterimol/B4: 5.85197  Sterimol/L: 7.99698 
 
 Surface and Volume Properties
  Accessible surface: 313.901  Positive charged surface: 123.302  Negative charged surface: 85.4742  Volume: 134.625
  Hydrophobic surface: 105.939  Hydrophilic surface: 207.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03209563
PUBCHEM-ZINC05134581