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NCID-ZINC01685198

 MMsINC code: MMs02318407
Type: Ionized
Formula: C7H9NO4-2
SMILES:   O=C([O-])C1(N)CCCC1C(=O)[O-]
InChI:   InChI=1/C7H11NO4/c8-7(6(11)12)3-1-2-4(7)5(9)10/h4H,1-3,8H2,(H,9,10)(H,11,12)/p-2/t4-,7-/m0/s1

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Potential Energy
Epot(MMFF94)=57.5371 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.152 g/mol  logS: -0.30511  SlogP: -3.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.378076  Sterimol/B1: 2.8783  Sterimol/B2: 3.14509  Sterimol/B3: 3.95845
  Sterimol/B4: 5.97708  Sterimol/L: 8.56167 
 
 Surface and Volume Properties
  Accessible surface: 318.111  Positive charged surface: 163.425  Negative charged surface: 154.686  Volume: 145.125
  Hydrophobic surface: 133.235  Hydrophilic surface: 184.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 4  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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Parent related molecule:


MMs02318406
NCID-ZINC01685198