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NCID-ZINC04403641

 MMsINC code: MMs02384817
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)C(O)CO)C(O)C(O)C1=O
InChI:   InChI=1/C7H12O7/c8-1-2(9)3(10)6-4(11)5(12)7(13)14-6/h2-6,8-12H,1H2/t2-,3+,4-,5+,6-/m1/s1

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Potential Energy
Epot(MMFF94)=93.8311 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: 0.138676  Sterimol/B1: 2.8356  Sterimol/B2: 3.4087  Sterimol/B3: 3.61118
  Sterimol/B4: 4.59651  Sterimol/L: 11.6116 
 
 Surface and Volume Properties
  Accessible surface: 368.987  Positive charged surface: 265.509  Negative charged surface: 103.478  Volume: 167.875
  Hydrophobic surface: 126.959  Hydrophilic surface: 242.028
 
 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: no related molecules available.