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NCID-ZINC05045593

 MMsINC code: MMs02431195
Type: Neutral
Formula: C7H12O7
SMILES:   O1CC(O)C(O)C(O)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O7/c8-2-1-14-7(13)6(12)5(11)4(10)3(2)9/h2-6,8-12H,1H2/t2-,3-,4-,5-,6-/m0/s1

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Potential Energy
Epot(MMFF94)=152.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.86515  SlogP: -3.6523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.395904  Sterimol/B1: 2.16214  Sterimol/B2: 2.88004  Sterimol/B3: 4.6071
  Sterimol/B4: 5.43818  Sterimol/L: 9.30165 
 
 Surface and Volume Properties
  Accessible surface: 340.866  Positive charged surface: 250.268  Negative charged surface: 90.5981  Volume: 161.625
  Hydrophobic surface: 105.925  Hydrophilic surface: 234.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02431196
NCID-ZINC05045593