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PUBCHEM-ZINC03870933

 MMsINC code: MMs03080056
Type: Ionized
Formula: C7H9O5-
SMILES:   OC1C(O)CC(CC1=O)C(=O)[O-]
InChI:   InChI=1/C7H10O5/c8-4-1-3(7(11)12)2-5(9)6(4)10/h3-4,6,8,10H,1-2H2,(H,11,12)/p-1/t3-,4+,6-/m0/s1

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Potential Energy
Epot(MMFF94)=23.0647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.144 g/mol  logS: 0.23789  SlogP: -2.5628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152405  Sterimol/B1: 2.57586  Sterimol/B2: 2.8529  Sterimol/B3: 3.0161
  Sterimol/B4: 5.55919  Sterimol/L: 10.0394 
 
 Surface and Volume Properties
  Accessible surface: 324.564  Positive charged surface: 180.845  Negative charged surface: 143.719  Volume: 143.625
  Hydrophobic surface: 117.899  Hydrophilic surface: 206.665
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03080055
PUBCHEM-ZINC03870933