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NCID-ZINC04721246

 MMsINC code: MMs02396986
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)=74.2596 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: 0.195777  Sterimol/B1: 2.94691  Sterimol/B2: 3.08714  Sterimol/B3: 3.34372
  Sterimol/B4: 6.41897  Sterimol/L: 10.595 
 
 Surface and Volume Properties
  Accessible surface: 376.554  Positive charged surface: 282.633  Negative charged surface: 93.9208  Volume: 168.5
  Hydrophobic surface: 161.312  Hydrophilic surface: 215.242
 
 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


MMs02396987
NCID-ZINC04721246