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NCID-ZINC04721247

 MMsINC code: MMs02396988
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)=72.7585 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: 0.288146  Sterimol/B1: 2.02598  Sterimol/B2: 2.84688  Sterimol/B3: 3.92522
  Sterimol/B4: 6.88878  Sterimol/L: 9.72379 
 
 Surface and Volume Properties
  Accessible surface: 370.095  Positive charged surface: 272.64  Negative charged surface: 97.4552  Volume: 168.875
  Hydrophobic surface: 149.35  Hydrophilic surface: 220.745
 
 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


MMs02396989
NCID-ZINC04721247