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PUBCHEM-ZINC05131997

 MMsINC code: MMs03206940
Type: Ionized
Formula: C7H11O7-
SMILES:   O1C(C(O)CO)C(O)C([O-])C(O)C1=O
InChI:   InChI=1/C7H11O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-6,8-9,11-12H,1H2/q-1/t2-,3-,4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=64.1515 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.158 g/mol  logS: 0.79363  SlogP: -3.2141  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.142856  Sterimol/B1: 3.27882  Sterimol/B2: 3.79679  Sterimol/B3: 4.00398
  Sterimol/B4: 4.42533  Sterimol/L: 10.7694 
 
 Surface and Volume Properties
  Accessible surface: 358.796  Positive charged surface: 221.691  Negative charged surface: 137.104  Volume: 164.25
  Hydrophobic surface: 124.701  Hydrophilic surface: 234.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 1  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:


MMs03206939
PUBCHEM-ZINC05131997