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PUBCHEM-ZINC03646373

 MMsINC code: MMs03032953
Type: Ionized
Formula: C9H15O8-
SMILES:   O(C(C(O)C(O)C=O)C(O)CO)C(C(=O)[O-])C
InChI:   InChI=1/C9H16O8/c1-4(9(15)16)17-8(6(13)3-11)7(14)5(12)2-10/h2,4-8,11-14H,3H2,1H3,(H,15,16)/p-1/t4-,5+,6-,7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=61.897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.211 g/mol  logS: 0.46093  SlogP: -4.2161  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.190565  Sterimol/B1: 2.85404  Sterimol/B2: 2.93295  Sterimol/B3: 3.85462
  Sterimol/B4: 6.82865  Sterimol/L: 11.0578 
 
 Surface and Volume Properties
  Accessible surface: 407.756  Positive charged surface: 245.211  Negative charged surface: 162.544  Volume: 211.125
  Hydrophobic surface: 157.208  Hydrophilic surface: 250.548
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 2  Basic groups: 0
  Chiral centers: 5
 
 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:


MMs03032952
PUBCHEM-ZINC03646373