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PUBCHEM-ZINC04102336

 MMsINC code: MMs03091818
Type: Neutral
Formula: C7H9NO4
SMILES:   OC1C(N)CC(=CC1=O)C(O)=O
InChI:   InChI=1/C7H9NO4/c8-4-1-3(7(11)12)2-5(9)6(4)10/h2,4,6,10H,1,8H2,(H,11,12)/t4-,6+/m1/s1

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Potential Energy
Epot(MMFF94)=25.7662 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.152 g/mol  logS: 0.04728  SlogP: -1.3416  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.259477  Sterimol/B1: 2.71285  Sterimol/B2: 2.83612  Sterimol/B3: 3.91199
  Sterimol/B4: 4.68365  Sterimol/L: 9.84912 
 
 Surface and Volume Properties
  Accessible surface: 335.254  Positive charged surface: 210.619  Negative charged surface: 124.635  Volume: 146.875
  Hydrophobic surface: 100.359  Hydrophilic surface: 234.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03091819
PUBCHEM-ZINC04102336