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NCID-ZINC01765338

 MMsINC code: MMs02369443
Type: Neutral
Formula: C6H9NO4
SMILES:   OC(=O)C1NC(CC1)C(O)=O
InChI:   InChI=1/C6H9NO4/c8-5(9)3-1-2-4(7-3)6(10)11/h3-4,7H,1-2H2,(H,8,9)(H,10,11)/t3-,4-/m1/s1

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Potential Energy
Epot(MMFF94)=36.7725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 159.141 g/mol  logS: 0.09846  SlogP: -0.7238  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128001  Sterimol/B1: 2.2295  Sterimol/B2: 2.98233  Sterimol/B3: 3.07587
  Sterimol/B4: 4.39243  Sterimol/L: 11.3181 
 
 Surface and Volume Properties
  Accessible surface: 327.274  Positive charged surface: 210.113  Negative charged surface: 117.161  Volume: 134.75
  Hydrophobic surface: 118.615  Hydrophilic surface: 208.659
 
 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


MMs02369444
NCID-ZINC01765338