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PUBCHEM-ZINC03785436

 MMsINC code: MMs03076105
Type: Ionized
Formula: C6H8NO6-
SMILES:   OC1C(O)C(NC(=O)C1O)C(=O)[O-]
InChI:   InChI=1/C6H9NO6/c8-2-1(6(12)13)7-5(11)4(10)3(2)9/h1-4,8-10H,(H,7,11)(H,12,13)/p-1/t1-,2+,3-,4+/m0/s1

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Potential Energy
Epot(MMFF94)=41.3455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 190.131 g/mol  logS: 0.43938  SlogP: -4.6826  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114196  Sterimol/B1: 2.70223  Sterimol/B2: 3.05313  Sterimol/B3: 3.13994
  Sterimol/B4: 5.2008  Sterimol/L: 9.87134 
 
 Surface and Volume Properties
  Accessible surface: 326.168  Positive charged surface: 174.601  Negative charged surface: 151.566  Volume: 142.75
  Hydrophobic surface: 66.6172  Hydrophilic surface: 259.5508
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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:


MMs03076104
PUBCHEM-ZINC03785436