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NCID-ZINC04721248

 MMsINC code: MMs02396990
Type: Neutral
Formula: C7H12O7
SMILES:   O1C(C(O)=O)C(O)C(O)C(O)C1OC
InChI:   InChI=1/C7H12O7/c1-13-7-4(10)2(8)3(9)5(14-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)/t2-,3+,4+,5-,7+/m1/s1

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Potential Energy
Epot(MMFF94)=62.0051 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.166 g/mol  logS: 0.70639  SlogP: -2.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139533  Sterimol/B1: 2.35757  Sterimol/B2: 3.05875  Sterimol/B3: 3.10074
  Sterimol/B4: 6.87515  Sterimol/L: 10.6511 
 
 Surface and Volume Properties
  Accessible surface: 376.825  Positive charged surface: 273.533  Negative charged surface: 103.292  Volume: 167.625
  Hydrophobic surface: 155.255  Hydrophilic surface: 221.57
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 7  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


MMs02396991
NCID-ZINC04721248